(4S)-7-chloro-3-oxo-4-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-2-(2,2,2-trifluoroethyl)-1,4,5,8-tetrahydropyrrolo[2,3-i][2]benzazepine-10-carboxamide

C28H27ClF3N7O4 — CID 164626848

IUPAC(4S)-7-chloro-3-oxo-4-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-2-(2,2,2-trifluoroethyl)-1,4,5,8-tetrahydropyrrolo[2,3-i][2]benzazepine-10-carboxamide
SMILESNC(=O)c1c[nH]c2c(Cl)cc3c(c12)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)N1CCC(n2c(=O)[nH]c4ncccc42)CC1)C3
InChIInChI=1S/C28H27ClF3N7O4/c29-19-9-14-8-15(26(42)38(13-28(30,31)32)12-18(14)22-17(24(33)41)11-35-23(19)22)10-21(40)37-6-3-16(4-7-37)39-20-2-1-5-34-25(20)36-27(39)43/h1-2,5,9,11,15-16,35H,3-4,6-8,10,12-13H2,(H2,33,41)(H,34,36,43)/t15-/m0/s1
InChIKeySCDMXYREAKVXCD-HNNXBMFYSA-N
MW618.02 g/mol
LogP3.28
Rot. Bonds5

About (4S)-7-chloro-3-oxo-4-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-2-(2,2,2-trifluoroethyl)-1,4,5,8-tetrahydropyrrolo[2,3-i][2]benzazepine-10-carboxamide

(4S)-7-chloro-3-oxo-4-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-2-(2,2,2-trifluoroethyl)-1,4,5,8-tetrahydropyrrolo[2,3-i][2]benzazepine-10-carboxamide (PubChem CID 164626848) has the molecular formula C28H27ClF3N7O4 and a molecular weight of 618.02 g/mol. Its IUPAC name is (4S)-7-chloro-3-oxo-4-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-2-(2,2,2-trifluoroethyl)-1,4,5,8-tetrahydropyrrolo[2,3-i][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name(4S)-7-chloro-3-oxo-4-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-2-(2,2,2-trifluoroethyl)-1,4,5,8-tetrahydropyrrolo[2,3-i][2]benzazepine-10-carboxamide
PubChem CID164626848
Molecular FormulaC28H27ClF3N7O4
Molecular Weight618.02 g/mol
Exact Mass617.18
IUPAC Name(4S)-7-chloro-3-oxo-4-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-2-(2,2,2-trifluoroethyl)-1,4,5,8-tetrahydropyrrolo[2,3-i][2]benzazepine-10-carboxamide
SMILESNC(=O)c1c[nH]c2c(Cl)cc3c(c12)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)N1CCC(n2c(=O)[nH]c4ncccc42)CC1)C3
InChIInChI=1S/C28H27ClF3N7O4/c29-19-9-14-8-15(26(42)38(13-28(30,31)32)12-18(14)22-17(24(33)41)11-35-23(19)22)10-21(40)37-6-3-16(4-7-37)39-20-2-1-5-34-25(20)36-27(39)43/h1-2,5,9,11,15-16,35H,3-4,6-8,10,12-13H2,(H2,33,41)(H,34,36,43)/t15-/m0/s1
InChIKeySCDMXYREAKVXCD-HNNXBMFYSA-N
XLogP3.28
TPSA150.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.02
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S)-7-chloro-3-oxo-4-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-2-(2,2,2-trifluoroethyl)-1,4,5,8-tetrahydropyrrolo[2,3-i][2]benzazepine-10-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 (4S)-7-chloro-3-oxo-4-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-2-(2,2,2-trifluoroethyl)-1,4,5,8-tetrahydropyrrolo[2,3-i][2]benzazepine-10-carboxamide?
The IUPAC name of (4S)-7-chloro-3-oxo-4-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-2-(2,2,2-trifluoroethyl)-1,4,5,8-tetrahydropyrrolo[2,3-i][2]benzazepine-10-carboxamide (CID 164626848) is (4S)-7-chloro-3-oxo-4-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-2-(2,2,2-trifluoroethyl)-1,4,5,8-tetrahydropyrrolo[2,3-i][2]benzazepine-10-carboxamide.
What is the SMILES notation for (4S)-7-chloro-3-oxo-4-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-2-(2,2,2-trifluoroethyl)-1,4,5,8-tetrahydropyrrolo[2,3-i][2]benzazepine-10-carboxamide?
The canonical SMILES for (4S)-7-chloro-3-oxo-4-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-2-(2,2,2-trifluoroethyl)-1,4,5,8-tetrahydropyrrolo[2,3-i][2]benzazepine-10-carboxamide is NC(=O)c1c[nH]c2c(Cl)cc3c(c12)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)N1CCC(n2c(=O)[nH]c4ncccc42)CC1)C3.
What is the InChIKey of (4S)-7-chloro-3-oxo-4-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-2-(2,2,2-trifluoroethyl)-1,4,5,8-tetrahydropyrrolo[2,3-i][2]benzazepine-10-carboxamide?
The InChIKey is SCDMXYREAKVXCD-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H27ClF3N7O4/c29-19-9-14-8-15(26(42)38(13-28(30,31)32)12-18(14)22-17(24(33)41)11-35-23(19)22)10-21(40)37-6-3-16(4-7-37)39-20-2-1-5-34-25(20)36-27(39)43/h1-2,5,9,11,15-16,35H,3-4,6-8,10,12-13H2,(H2,33,41)(H,34,36,43)/t15-/m0/s1.
What are the key properties of (4S)-7-chloro-3-oxo-4-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-2-(2,2,2-trifluoroethyl)-1,4,5,8-tetrahydropyrrolo[2,3-i][2]benzazepine-10-carboxamide?
(4S)-7-chloro-3-oxo-4-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-2-(2,2,2-trifluoroethyl)-1,4,5,8-tetrahydropyrrolo[2,3-i][2]benzazepine-10-carboxamide has a molecular weight of 618.02 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-chloro-3-oxo-4-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-2-(2,2,2-trifluoroethyl)-1,4,5,8-tetrahydropyrrolo[2,3-i][2]benzazepine-10-carboxamide is sourced from PubChem (CID 164626848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).