1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]indole-6-carboxamide;1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]indole-6-carboxamide

C55H61F4N7O4 — CID 158671249

IUPAC1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]indole-6-carboxamide;1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]indole-6-carboxamide
SMILESCCCCn1ccc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CCc3ccc[nH]3)cc21.CCCCn1ccc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CCc3ccn[nH]3)cc21
InChIInChI=1S/C28H31F2N3O2.C27H30F2N4O2/c1-2-3-12-33-13-10-20-6-7-21(17-26(20)33)28(35)32-25(16-19-14-22(29)18-23(30)15-19)27(34)9-8-24-5-4-11-31-24;1-2-3-11-33-12-9-19-4-5-20(16-25(19)33)27(35)31-24(15-18-13-21(28)17-22(29)14-18)26(34)7-6-23-8-10-30-32-23/h4-7,10-11,13-15,17-18,25,27,31,34H,2-3,8-9,12,16H2,1H3,(H,32,35);4-5,8-10,12-14,16-17,24,26,34H,2-3,6-7,11,15H2,1H3,(H,30,32)(H,31,35)
InChIKeyIDZBAJDQOOYJKU-UHFFFAOYSA-N
MW960.13 g/mol
LogP10.16
Rot. Bonds22

About 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]indole-6-carboxamide;1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]indole-6-carboxamide

1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]indole-6-carboxamide;1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]indole-6-carboxamide (PubChem CID 158671249) has the molecular formula C55H61F4N7O4 and a molecular weight of 960.13 g/mol. Its IUPAC name is 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]indole-6-carboxamide;1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]indole-6-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]indole-6-carboxamide;1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]indole-6-carboxamide
PubChem CID158671249
Molecular FormulaC55H61F4N7O4
Molecular Weight960.13 g/mol
Exact Mass959.47
IUPAC Name1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]indole-6-carboxamide;1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]indole-6-carboxamide
SMILESCCCCn1ccc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CCc3ccc[nH]3)cc21.CCCCn1ccc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CCc3ccn[nH]3)cc21
InChIInChI=1S/C28H31F2N3O2.C27H30F2N4O2/c1-2-3-12-33-13-10-20-6-7-21(17-26(20)33)28(35)32-25(16-19-14-22(29)18-23(30)15-19)27(34)9-8-24-5-4-11-31-24;1-2-3-11-33-12-9-19-4-5-20(16-25(19)33)27(35)31-24(15-18-13-21(28)17-22(29)14-18)26(34)7-6-23-8-10-30-32-23/h4-7,10-11,13-15,17-18,25,27,31,34H,2-3,8-9,12,16H2,1H3,(H,32,35);4-5,8-10,12-14,16-17,24,26,34H,2-3,6-7,11,15H2,1H3,(H,30,32)(H,31,35)
InChIKeyIDZBAJDQOOYJKU-UHFFFAOYSA-N
XLogP10.16
TPSA152.99 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.13
LogP ≤ 510.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]indole-6-carboxamide;1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]indole-6-carboxamide with MolForge

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Related Compounds

Hydroxyethylamine derivative, 17
CID 44143263
Hydroxyethylamine derivative, 19
CID 44143265
1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indazole-6-carboxamide
CID 44528348
4,6-difluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)pyridin-3-yl]methyl]indole-3-carboxamide
CID 134817226
4,6-difluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]indole-3-carboxamide
CID 145982741
4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
CID 121482836
US10294217, Example 19
CID 135312855
US10294217, Example 3
CID 135312990
2-(5-benzyl-1H-pyrazol-3-yl)-3-(hydroxymethyl)-N-[(2-methylpyrazol-3-yl)methyl]-1H-indole-6-carboxamide
CID 136016425
N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indole-3-carboxamide
CID 145970322
US10294217, Example 1
CID 126674048
US10294217, Example 4
CID 138644469

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]indole-6-carboxamide;1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]indole-6-carboxamide?
The IUPAC name of 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]indole-6-carboxamide;1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]indole-6-carboxamide (CID 158671249) is 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]indole-6-carboxamide;1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]indole-6-carboxamide.
What is the SMILES notation for 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]indole-6-carboxamide;1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]indole-6-carboxamide?
The canonical SMILES for 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]indole-6-carboxamide;1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]indole-6-carboxamide is CCCCn1ccc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CCc3ccc[nH]3)cc21.CCCCn1ccc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CCc3ccn[nH]3)cc21.
What is the InChIKey of 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]indole-6-carboxamide;1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]indole-6-carboxamide?
The InChIKey is IDZBAJDQOOYJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O2.C27H30F2N4O2/c1-2-3-12-33-13-10-20-6-7-21(17-26(20)33)28(35)32-25(16-19-14-22(29)18-23(30)15-19)27(34)9-8-24-5-4-11-31-24;1-2-3-11-33-12-9-19-4-5-20(16-25(19)33)27(35)31-24(15-18-13-21(28)17-22(29)14-18)26(34)7-6-23-8-10-30-32-23/h4-7,10-11,13-15,17-18,25,27,31,34H,2-3,8-9,12,16H2,1H3,(H,32,35);4-5,8-10,12-14,16-17,24,26,34H,2-3,6-7,11,15H2,1H3,(H,30,32)(H,31,35).
What are the key properties of 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]indole-6-carboxamide;1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]indole-6-carboxamide?
1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]indole-6-carboxamide;1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]indole-6-carboxamide has a molecular weight of 960.13 g/mol, XLogP of 10.16, 22 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]indole-6-carboxamide;1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]indole-6-carboxamide is sourced from PubChem (CID 158671249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).