N-[2-[4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide;3-chloro-N-[2-[4-[2-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone

C111H142Cl3F2N19O16S3 — CID 158481773

IUPACN-[2-[4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide;3-chloro-N-[2-[4-[2-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCC(F)(F)C1CCN(C(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.CN1CCCN(C(=O)CC2CCN(c3ncc(C(=O)NC4CC4)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.COc1ccc(C(=O)Cc2cc(S(C)(=O)=O)cnc2N2CCC(CC(=O)N3CCCN(C)CC3)CC2)cc1.CS(=O)(=O)c1cnc(N2CCC(CC(=O)N3CCN4CCCC4C3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C29H37ClN6O3.C28H38N4O5S.C27H33ClF2N4O4S.C27H34ClN5O4S/c1-34-10-3-11-35(15-14-34)26(37)16-20-8-12-36(13-9-20)27-25(33-28(38)21-4-2-5-23(30)17-21)18-22(19-31-27)29(39)32-24-6-7-24;1-30-11-4-12-31(16-15-30)27(34)17-21-9-13-32(14-10-21)28-23(18-25(20-29-28)38(3,35)36)19-26(33)22-5-7-24(37-2)8-6-22;1-27(29,30)20-8-12-33(13-9-20)24(35)14-18-6-10-34(11-7-18)25-23(16-22(17-31-25)39(2,37)38)32-26(36)19-4-3-5-21(28)15-19;1-38(36,37)23-16-24(30-27(35)20-4-2-5-21(28)15-20)26(29-17-23)32-10-7-19(8-11-32)14-25(34)33-13-12-31-9-3-6-22(31)18-33/h2,4-5,17-20,24H,3,6-16H2,1H3,(H,32,39)(H,33,38);5-8,18,20-21H,4,9-17,19H2,1-3H3;3-5,15-18,20H,6-14H2,1-2H3,(H,32,36);2,4-5,15-17,19,22H,3,6-14,18H2,1H3,(H,30,35)
InChIKeyHHPISZOBLKOKRA-UHFFFAOYSA-N
MW2239.03 g/mol
LogP14.53
Rot. Bonds28

About N-[2-[4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide;3-chloro-N-[2-[4-[2-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone

N-[2-[4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide;3-chloro-N-[2-[4-[2-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 158481773) has the molecular formula C111H142Cl3F2N19O16S3 and a molecular weight of 2239.03 g/mol. Its IUPAC name is N-[2-[4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide;3-chloro-N-[2-[4-[2-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound NameN-[2-[4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide;3-chloro-N-[2-[4-[2-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID158481773
Molecular FormulaC111H142Cl3F2N19O16S3
Molecular Weight2239.03 g/mol
Exact Mass2235.91
IUPAC NameN-[2-[4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide;3-chloro-N-[2-[4-[2-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCC(F)(F)C1CCN(C(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.CN1CCCN(C(=O)CC2CCN(c3ncc(C(=O)NC4CC4)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.COc1ccc(C(=O)Cc2cc(S(C)(=O)=O)cnc2N2CCC(CC(=O)N3CCCN(C)CC3)CC2)cc1.CS(=O)(=O)c1cnc(N2CCC(CC(=O)N3CCN4CCCC4C3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C29H37ClN6O3.C28H38N4O5S.C27H33ClF2N4O4S.C27H34ClN5O4S/c1-34-10-3-11-35(15-14-34)26(37)16-20-8-12-36(13-9-20)27-25(33-28(38)21-4-2-5-23(30)17-21)18-22(19-31-27)29(39)32-24-6-7-24;1-30-11-4-12-31(16-15-30)27(34)17-21-9-13-32(14-10-21)28-23(18-25(20-29-28)38(3,35)36)19-26(33)22-5-7-24(37-2)8-6-22;1-27(29,30)20-8-12-33(13-9-20)24(35)14-18-6-10-34(11-7-18)25-23(16-22(17-31-25)39(2,37)38)32-26(36)19-4-3-5-21(28)15-19;1-38(36,37)23-16-24(30-27(35)20-4-2-5-21(28)15-20)26(29-17-23)32-10-7-19(8-11-32)14-25(34)33-13-12-31-9-3-6-22(31)18-33/h2,4-5,17-20,24H,3,6-16H2,1H3,(H,32,39)(H,33,38);5-8,18,20-21H,4,9-17,19H2,1-3H3;3-5,15-18,20H,6-14H2,1-2H3,(H,32,36);2,4-5,15-17,19,22H,3,6-14,18H2,1H3,(H,30,35)
InChIKeyHHPISZOBLKOKRA-UHFFFAOYSA-N
XLogP14.53
TPSA400.60 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002239.03
LogP ≤ 514.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Analyze N-[2-[4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide;3-chloro-N-[2-[4-[2-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide;3-chloro-N-[2-[4-[2-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of N-[2-[4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide;3-chloro-N-[2-[4-[2-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone (CID 158481773) is N-[2-[4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide;3-chloro-N-[2-[4-[2-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for N-[2-[4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide;3-chloro-N-[2-[4-[2-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for N-[2-[4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide;3-chloro-N-[2-[4-[2-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone is CC(F)(F)C1CCN(C(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.CN1CCCN(C(=O)CC2CCN(c3ncc(C(=O)NC4CC4)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.COc1ccc(C(=O)Cc2cc(S(C)(=O)=O)cnc2N2CCC(CC(=O)N3CCCN(C)CC3)CC2)cc1.CS(=O)(=O)c1cnc(N2CCC(CC(=O)N3CCN4CCCC4C3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[2-[4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide;3-chloro-N-[2-[4-[2-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is HHPISZOBLKOKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O3.C28H38N4O5S.C27H33ClF2N4O4S.C27H34ClN5O4S/c1-34-10-3-11-35(15-14-34)26(37)16-20-8-12-36(13-9-20)27-25(33-28(38)21-4-2-5-23(30)17-21)18-22(19-31-27)29(39)32-24-6-7-24;1-30-11-4-12-31(16-15-30)27(34)17-21-9-13-32(14-10-21)28-23(18-25(20-29-28)38(3,35)36)19-26(33)22-5-7-24(37-2)8-6-22;1-27(29,30)20-8-12-33(13-9-20)24(35)14-18-6-10-34(11-7-18)25-23(16-22(17-31-25)39(2,37)38)32-26(36)19-4-3-5-21(28)15-19;1-38(36,37)23-16-24(30-27(35)20-4-2-5-21(28)15-20)26(29-17-23)32-10-7-19(8-11-32)14-25(34)33-13-12-31-9-3-6-22(31)18-33/h2,4-5,17-20,24H,3,6-16H2,1H3,(H,32,39)(H,33,38);5-8,18,20-21H,4,9-17,19H2,1-3H3;3-5,15-18,20H,6-14H2,1-2H3,(H,32,36);2,4-5,15-17,19,22H,3,6-14,18H2,1H3,(H,30,35).
What are the key properties of N-[2-[4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide;3-chloro-N-[2-[4-[2-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
N-[2-[4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide;3-chloro-N-[2-[4-[2-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 2239.03 g/mol, XLogP of 14.53, 28 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide;5-[(3-chlorobenzoyl)amino]-N-cyclopropyl-6-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide;3-chloro-N-[2-[4-[2-[4-(1,1-difluoroethyl)piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;2-[1-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 158481773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).