2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C27H32F2N4O5 — CID 166936283

IUPAC2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCC(F)(F)c1cccc2[nH]c(C(=O)N3CC4CCCC4C3C(=O)NC(CC3CCNC3=O)C(=O)CO)cc12
InChIInChI=1S/C27H32F2N4O5/c1-27(28,29)18-6-3-7-19-17(18)11-21(31-19)26(38)33-12-15-4-2-5-16(15)23(33)25(37)32-20(22(35)13-34)10-14-8-9-30-24(14)36/h3,6-7,11,14-16,20,23,31,34H,2,4-5,8-10,12-13H2,1H3,(H,30,36)(H,32,37)
InChIKeyWDHATSOHRZGVAK-UHFFFAOYSA-N
MW530.57 g/mol
LogP2.09
Rot. Bonds8

About 2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 166936283) has the molecular formula C27H32F2N4O5 and a molecular weight of 530.57 g/mol. Its IUPAC name is 2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID166936283
Molecular FormulaC27H32F2N4O5
Molecular Weight530.57 g/mol
Exact Mass530.23
IUPAC Name2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCC(F)(F)c1cccc2[nH]c(C(=O)N3CC4CCCC4C3C(=O)NC(CC3CCNC3=O)C(=O)CO)cc12
InChIInChI=1S/C27H32F2N4O5/c1-27(28,29)18-6-3-7-19-17(18)11-21(31-19)26(38)33-12-15-4-2-5-16(15)23(33)25(37)32-20(22(35)13-34)10-14-8-9-30-24(14)36/h3,6-7,11,14-16,20,23,31,34H,2,4-5,8-10,12-13H2,1H3,(H,30,36)(H,32,37)
InChIKeyWDHATSOHRZGVAK-UHFFFAOYSA-N
XLogP2.09
TPSA131.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Related Compounds

(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(trifluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162695274
(3S,3aS,6aR)-N-[4-hydroxy-3-oxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936350
(3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163886140
(1S,3aR,7aS)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
CID 166936494
2-(4,6-dichloro-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936323
(3S)-N-[4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 175447378
[3-[[(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,2-dimethylpropanoate
CID 166936584
2-(4,7-dichloro-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936769
(1S,3aR,7aS)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
CID 166936946
2-(4,7-dichloro-5-fluoro-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936477
(3S,3aS,6aR)-2-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936543
(3S,3aS,6aR)-2-(4-cyano-1H-indole-2-carbonyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162695924

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of 2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 166936283) is 2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for 2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for 2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CC(F)(F)c1cccc2[nH]c(C(=O)N3CC4CCCC4C3C(=O)NC(CC3CCNC3=O)C(=O)CO)cc12.
What is the InChIKey of 2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is WDHATSOHRZGVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O5/c1-27(28,29)18-6-3-7-19-17(18)11-21(31-19)26(38)33-12-15-4-2-5-16(15)23(33)25(37)32-20(22(35)13-34)10-14-8-9-30-24(14)36/h3,6-7,11,14-16,20,23,31,34H,2,4-5,8-10,12-13H2,1H3,(H,30,36)(H,32,37).
What are the key properties of 2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 530.57 g/mol, XLogP of 2.09, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 166936283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).