(3S)-N-[(3S,5S)-1-(cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide

C31H29F2N5O3 — CID 87055366

IUPAC(3S)-N-[(3S,5S)-1-(cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
SMILESO=C(N[C@H]1C[C@@H](c2cccc(F)c2F)CN(CC2CCC2)C1=O)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIInChI=1S/C31H29F2N5O3/c32-23-8-2-6-21(26(23)33)20-11-24(29(40)38(16-20)15-17-4-1-5-17)36-28(39)19-10-18-12-31(13-25(18)35-14-19)22-7-3-9-34-27(22)37-30(31)41/h2-3,6-10,14,17,20,24H,1,4-5,11-13,15-16H2,(H,36,39)(H,34,37,41)/t20-,24+,31+/m1/s1
InChIKeySUKIQFSJOWYYTQ-XMBZSLMXSA-N
MW557.60 g/mol
LogP3.66
Rot. Bonds5

About (3S)-N-[(3S,5S)-1-(cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide

(3S)-N-[(3S,5S)-1-(cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide (PubChem CID 87055366) has the molecular formula C31H29F2N5O3 and a molecular weight of 557.60 g/mol. Its IUPAC name is (3S)-N-[(3S,5S)-1-(cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxopiperidin-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)-1-(cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
PubChem CID87055366
Molecular FormulaC31H29F2N5O3
Molecular Weight557.60 g/mol
Exact Mass557.22
IUPAC Name(3S)-N-[(3S,5S)-1-(cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
SMILESO=C(N[C@H]1C[C@@H](c2cccc(F)c2F)CN(CC2CCC2)C1=O)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIInChI=1S/C31H29F2N5O3/c32-23-8-2-6-21(26(23)33)20-11-24(29(40)38(16-20)15-17-4-1-5-17)36-28(39)19-10-18-12-31(13-25(18)35-14-19)22-7-3-9-34-27(22)37-30(31)41/h2-3,6-10,14,17,20,24H,1,4-5,11-13,15-16H2,(H,36,39)(H,34,37,41)/t20-,24+,31+/m1/s1
InChIKeySUKIQFSJOWYYTQ-XMBZSLMXSA-N
XLogP3.66
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(3S,5S)-1-(cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3S,5S)-1-(cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxopiperidin-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)-1-(cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide (CID 87055366) is (3S)-N-[(3S,5S)-1-(cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxopiperidin-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)-1-(cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxopiperidin-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)-1-(cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide is O=C(N[C@H]1C[C@@H](c2cccc(F)c2F)CN(CC2CCC2)C1=O)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21.
What is the InChIKey of (3S)-N-[(3S,5S)-1-(cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide?
The InChIKey is SUKIQFSJOWYYTQ-XMBZSLMXSA-N. The full InChI is InChI=1S/C31H29F2N5O3/c32-23-8-2-6-21(26(23)33)20-11-24(29(40)38(16-20)15-17-4-1-5-17)36-28(39)19-10-18-12-31(13-25(18)35-14-19)22-7-3-9-34-27(22)37-30(31)41/h2-3,6-10,14,17,20,24H,1,4-5,11-13,15-16H2,(H,36,39)(H,34,37,41)/t20-,24+,31+/m1/s1.
What are the key properties of (3S)-N-[(3S,5S)-1-(cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide?
(3S)-N-[(3S,5S)-1-(cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide has a molecular weight of 557.60 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3S,5S)-1-(cyclobutylmethyl)-5-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide is sourced from PubChem (CID 87055366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).