(4S)-7-chloro-10,10-difluoro-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-3,9-dione

C27H24ClF5N6O4 — CID 164612132

IUPAC(4S)-7-chloro-10,10-difluoro-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-3,9-dione
SMILESO=C(C[C@@H]1Cc2cc(Cl)c3c(c2CN(CC(F)(F)F)C1=O)C(F)(F)C(=O)N3)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C27H24ClF5N6O4/c28-17-9-13-8-14(23(41)38(12-26(29,30)31)11-16(13)20-21(17)35-24(42)27(20,32)33)10-19(40)37-6-3-15(4-7-37)39-18-2-1-5-34-22(18)36-25(39)43/h1-2,5,9,14-15H,3-4,6-8,10-12H2,(H,35,42)(H,34,36,43)/t14-/m0/s1
InChIKeyBJCIUGQLZIVCJA-AWEZNQCLSA-N
MW626.97 g/mol
LogP3.74
Rot. Bonds4

About (4S)-7-chloro-10,10-difluoro-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-3,9-dione

(4S)-7-chloro-10,10-difluoro-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-3,9-dione (PubChem CID 164612132) has the molecular formula C27H24ClF5N6O4 and a molecular weight of 626.97 g/mol. Its IUPAC name is (4S)-7-chloro-10,10-difluoro-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-3,9-dione.

Molecular Properties

Compound Name(4S)-7-chloro-10,10-difluoro-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-3,9-dione
PubChem CID164612132
Molecular FormulaC27H24ClF5N6O4
Molecular Weight626.97 g/mol
Exact Mass626.15
IUPAC Name(4S)-7-chloro-10,10-difluoro-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-3,9-dione
SMILESO=C(C[C@@H]1Cc2cc(Cl)c3c(c2CN(CC(F)(F)F)C1=O)C(F)(F)C(=O)N3)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C27H24ClF5N6O4/c28-17-9-13-8-14(23(41)38(12-26(29,30)31)11-16(13)20-21(17)35-24(42)27(20,32)33)10-19(40)37-6-3-15(4-7-37)39-18-2-1-5-34-22(18)36-25(39)43/h1-2,5,9,14-15H,3-4,6-8,10-12H2,(H,35,42)(H,34,36,43)/t14-/m0/s1
InChIKeyBJCIUGQLZIVCJA-AWEZNQCLSA-N
XLogP3.74
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.97
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-7-chloro-10,10-difluoro-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-3,9-dione 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-10,10-difluoro-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-3,9-dione?
The IUPAC name of (4S)-7-chloro-10,10-difluoro-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-3,9-dione (CID 164612132) is (4S)-7-chloro-10,10-difluoro-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-3,9-dione.
What is the SMILES notation for (4S)-7-chloro-10,10-difluoro-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-3,9-dione?
The canonical SMILES for (4S)-7-chloro-10,10-difluoro-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-3,9-dione is O=C(C[C@@H]1Cc2cc(Cl)c3c(c2CN(CC(F)(F)F)C1=O)C(F)(F)C(=O)N3)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of (4S)-7-chloro-10,10-difluoro-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-3,9-dione?
The InChIKey is BJCIUGQLZIVCJA-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H24ClF5N6O4/c28-17-9-13-8-14(23(41)38(12-26(29,30)31)11-16(13)20-21(17)35-24(42)27(20,32)33)10-19(40)37-6-3-15(4-7-37)39-18-2-1-5-34-22(18)36-25(39)43/h1-2,5,9,14-15H,3-4,6-8,10-12H2,(H,35,42)(H,34,36,43)/t14-/m0/s1.
What are the key properties of (4S)-7-chloro-10,10-difluoro-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-3,9-dione?
(4S)-7-chloro-10,10-difluoro-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-3,9-dione has a molecular weight of 626.97 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-chloro-10,10-difluoro-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-3,9-dione is sourced from PubChem (CID 164612132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).