(3S)-N-[(3S,5S,6R)-5-(2-chlorophenyl)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide

C29H25ClF3N5O3 — CID 87055196

IUPAC(3S)-N-[(3S,5S,6R)-5-(2-chlorophenyl)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
SMILESC[C@@H]1[C@H](c2ccccc2Cl)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
InChIInChI=1S/C29H25ClF3N5O3/c1-15-19(18-5-2-3-7-21(18)30)10-22(26(40)38(15)14-29(31,32)33)36-25(39)17-9-16-11-28(12-23(16)35-13-17)20-6-4-8-34-24(20)37-27(28)41/h2-9,13,15,19,22H,10-12,14H2,1H3,(H,36,39)(H,34,37,41)/t15-,19-,22+,28+/m1/s1
InChIKeyJJLLCNMWPFARQS-HAKJVGHQSA-N
MW584.00 g/mol
LogP4.18
Rot. Bonds4

About (3S)-N-[(3S,5S,6R)-5-(2-chlorophenyl)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide

(3S)-N-[(3S,5S,6R)-5-(2-chlorophenyl)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide (PubChem CID 87055196) has the molecular formula C29H25ClF3N5O3 and a molecular weight of 584.00 g/mol. Its IUPAC name is (3S)-N-[(3S,5S,6R)-5-(2-chlorophenyl)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3S,5S,6R)-5-(2-chlorophenyl)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
PubChem CID87055196
Molecular FormulaC29H25ClF3N5O3
Molecular Weight584.00 g/mol
Exact Mass583.16
IUPAC Name(3S)-N-[(3S,5S,6R)-5-(2-chlorophenyl)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
SMILESC[C@@H]1[C@H](c2ccccc2Cl)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
InChIInChI=1S/C29H25ClF3N5O3/c1-15-19(18-5-2-3-7-21(18)30)10-22(26(40)38(15)14-29(31,32)33)36-25(39)17-9-16-11-28(12-23(16)35-13-17)20-6-4-8-34-24(20)37-27(28)41/h2-9,13,15,19,22H,10-12,14H2,1H3,(H,36,39)(H,34,37,41)/t15-,19-,22+,28+/m1/s1
InChIKeyJJLLCNMWPFARQS-HAKJVGHQSA-N
XLogP4.18
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.00
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(3S,5S,6R)-5-(2-chlorophenyl)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide with MolForge

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Related Compounds

N-[(3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
CID 57336015
N-[(3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
CID 57336014
(3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-(2,3,4,5,6-pentadeuteriophenyl)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
CID 172676759
(3S)-N-[(3S,5S,6R)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
CID 170452099
(3S)-N-[(3S,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
CID 118028746
3'-[1,1-difluoro-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]ethyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
CID 134390401
(3S)-N-[(3S,5R,6R)-5-alumanyl-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5-cyano-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
CID 162545768
(3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-6,7-dihydro-4H-1-benzofuran]-2'-carboxamide
CID 175969307
N-[(6S,8S)-3-(2-methoxypropan-2-yl)-5-methyl-6-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
CID 71565585
N-[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
CID 140670747
N-[(5R,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
CID 140670753
(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-phenylpiperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one;(3S)-3'-[2-[(3R,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
CID 160879377

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3S,5S,6R)-5-(2-chlorophenyl)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide?
The IUPAC name of (3S)-N-[(3S,5S,6R)-5-(2-chlorophenyl)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide (CID 87055196) is (3S)-N-[(3S,5S,6R)-5-(2-chlorophenyl)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide.
What is the SMILES notation for (3S)-N-[(3S,5S,6R)-5-(2-chlorophenyl)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide?
The canonical SMILES for (3S)-N-[(3S,5S,6R)-5-(2-chlorophenyl)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide is C[C@@H]1[C@H](c2ccccc2Cl)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F.
What is the InChIKey of (3S)-N-[(3S,5S,6R)-5-(2-chlorophenyl)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide?
The InChIKey is JJLLCNMWPFARQS-HAKJVGHQSA-N. The full InChI is InChI=1S/C29H25ClF3N5O3/c1-15-19(18-5-2-3-7-21(18)30)10-22(26(40)38(15)14-29(31,32)33)36-25(39)17-9-16-11-28(12-23(16)35-13-17)20-6-4-8-34-24(20)37-27(28)41/h2-9,13,15,19,22H,10-12,14H2,1H3,(H,36,39)(H,34,37,41)/t15-,19-,22+,28+/m1/s1.
What are the key properties of (3S)-N-[(3S,5S,6R)-5-(2-chlorophenyl)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide?
(3S)-N-[(3S,5S,6R)-5-(2-chlorophenyl)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide has a molecular weight of 584.00 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3S,5S,6R)-5-(2-chlorophenyl)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide is sourced from PubChem (CID 87055196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).