N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;hydrochloride

C60H61Cl3F8N10O8 — CID 157394500

IUPACN-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;hydrochloride
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(N=C=O)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.Cl.FC1(F)CCCNC1
InChIInChI=1S/C30H30ClF4N5O4.C25H21ClF2N4O4.C5H9F2N.ClH/c1-17(41)22-14-39(24-7-6-20(11-21(22)24)37-29(44)38-9-3-8-30(34,35)16-38)15-26(42)40-13-19(32)10-25(40)28(43)36-12-18-4-2-5-23(31)27(18)33;1-14(34)19-11-31(21-6-5-17(30-13-33)8-18(19)21)12-23(35)32-10-16(27)7-22(32)25(36)29-9-15-3-2-4-20(26)24(15)28;6-5(7)2-1-3-8-4-5;/h2,4-7,11,14,19,25H,3,8-10,12-13,15-16H2,1H3,(H,36,43)(H,37,44);2-6,8,11,16,22H,7,9-10,12H2,1H3,(H,29,36);8H,1-4H2;1H/t19-,25+;16-,22+;;/m11../s1
InChIKeyCDJFFMZZYMNPAZ-BPNMRWELSA-N
MW1308.55 g/mol
LogP10.44
Rot. Bonds14

About N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;hydrochloride

N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;hydrochloride (PubChem CID 157394500) has the molecular formula C60H61Cl3F8N10O8 and a molecular weight of 1308.55 g/mol. Its IUPAC name is N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;hydrochloride.

Molecular Properties

Compound NameN-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;hydrochloride
PubChem CID157394500
Molecular FormulaC60H61Cl3F8N10O8
Molecular Weight1308.55 g/mol
Exact Mass1306.36
IUPAC NameN-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;hydrochloride
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(N=C=O)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.Cl.FC1(F)CCCNC1
InChIInChI=1S/C30H30ClF4N5O4.C25H21ClF2N4O4.C5H9F2N.ClH/c1-17(41)22-14-39(24-7-6-20(11-21(22)24)37-29(44)38-9-3-8-30(34,35)16-38)15-26(42)40-13-19(32)10-25(40)28(43)36-12-18-4-2-5-23(31)27(18)33;1-14(34)19-11-31(21-6-5-17(30-13-33)8-18(19)21)12-23(35)32-10-16(27)7-22(32)25(36)29-9-15-3-2-4-20(26)24(15)28;6-5(7)2-1-3-8-4-5;/h2,4-7,11,14,19,25H,3,8-10,12-13,15-16H2,1H3,(H,36,43)(H,37,44);2-6,8,11,16,22H,7,9-10,12H2,1H3,(H,29,36);8H,1-4H2;1H/t19-,25+;16-,22+;;/m11../s1
InChIKeyCDJFFMZZYMNPAZ-BPNMRWELSA-N
XLogP10.44
TPSA216.62 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.55
LogP ≤ 510.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;hydrochloride with MolForge

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Related Compounds

spantide II
CID 16131028
(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 68283555
(2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 91844671
N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide
CID 118322331
N-(3-Acetyl-1-(2-((2S,4R)-2-((3-chloro-2-fluorobenzyl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-5-yl)-3,3-difluoropiperidine-1-carboxamide
CID 118322333
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118322337
(2S,4R)-1-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322343
(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118322355
(2S,4R)-1-[2-[3-acetyl-5-(2,2,2-trifluoroethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322361
N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 118322363
(2S,4R)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322364
(2S,4R)-1-[2-[3-acetyl-5-[(1-methylcyclopropyl)carbamoylamino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322374

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;hydrochloride?
The IUPAC name of N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;hydrochloride (CID 157394500) is N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;hydrochloride.
What is the SMILES notation for N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;hydrochloride?
The canonical SMILES for N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;hydrochloride is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(N=C=O)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.Cl.FC1(F)CCCNC1.
What is the InChIKey of N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;hydrochloride?
The InChIKey is CDJFFMZZYMNPAZ-BPNMRWELSA-N. The full InChI is InChI=1S/C30H30ClF4N5O4.C25H21ClF2N4O4.C5H9F2N.ClH/c1-17(41)22-14-39(24-7-6-20(11-21(22)24)37-29(44)38-9-3-8-30(34,35)16-38)15-26(42)40-13-19(32)10-25(40)28(43)36-12-18-4-2-5-23(31)27(18)33;1-14(34)19-11-31(21-6-5-17(30-13-33)8-18(19)21)12-23(35)32-10-16(27)7-22(32)25(36)29-9-15-3-2-4-20(26)24(15)28;6-5(7)2-1-3-8-4-5;/h2,4-7,11,14,19,25H,3,8-10,12-13,15-16H2,1H3,(H,36,43)(H,37,44);2-6,8,11,16,22H,7,9-10,12H2,1H3,(H,29,36);8H,1-4H2;1H/t19-,25+;16-,22+;;/m11../s1.
What are the key properties of N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;hydrochloride?
N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;hydrochloride has a molecular weight of 1308.55 g/mol, XLogP of 10.44, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;hydrochloride is sourced from PubChem (CID 157394500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).