6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide

C26H27ClF2N4O3 — CID 158438747

IUPAC6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide
SMILESN#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)c1cc3cccc(Cl)c3[nH]1)CC(F)(F)C2
InChIInChI=1S/C26H27ClF2N4O3/c27-18-6-3-5-16-9-19(32-22(16)18)24(36)33-14-25(12-26(28,29)13-25)10-20(33)23(35)31-17(11-30)8-15-4-1-2-7-21(15)34/h3,5-6,9,15,17,20,32H,1-2,4,7-8,10,12-14H2,(H,31,35)/t15-,17-,20?/m0/s1
InChIKeyHCOBASKIFAWKKT-RQFJBDDASA-N
MW516.98 g/mol
LogP4.61
Rot. Bonds5

About 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide

6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide (PubChem CID 158438747) has the molecular formula C26H27ClF2N4O3 and a molecular weight of 516.98 g/mol. Its IUPAC name is 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide.

Molecular Properties

Compound Name6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide
PubChem CID158438747
Molecular FormulaC26H27ClF2N4O3
Molecular Weight516.98 g/mol
Exact Mass516.17
IUPAC Name6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide
SMILESN#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)c1cc3cccc(Cl)c3[nH]1)CC(F)(F)C2
InChIInChI=1S/C26H27ClF2N4O3/c27-18-6-3-5-16-9-19(32-22(16)18)24(36)33-14-25(12-26(28,29)13-25)10-20(33)23(35)31-17(11-30)8-15-4-1-2-7-21(15)34/h3,5-6,9,15,17,20,32H,1-2,4,7-8,10,12-14H2,(H,31,35)/t15-,17-,20?/m0/s1
InChIKeyHCOBASKIFAWKKT-RQFJBDDASA-N
XLogP4.61
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.98
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide?
The IUPAC name of 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide (CID 158438747) is 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide.
What is the SMILES notation for 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide?
The canonical SMILES for 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide is N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)c1cc3cccc(Cl)c3[nH]1)CC(F)(F)C2.
What is the InChIKey of 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide?
The InChIKey is HCOBASKIFAWKKT-RQFJBDDASA-N. The full InChI is InChI=1S/C26H27ClF2N4O3/c27-18-6-3-5-16-9-19(32-22(16)18)24(36)33-14-25(12-26(28,29)13-25)10-20(33)23(35)31-17(11-30)8-15-4-1-2-7-21(15)34/h3,5-6,9,15,17,20,32H,1-2,4,7-8,10,12-14H2,(H,31,35)/t15-,17-,20?/m0/s1.
What are the key properties of 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide?
6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide has a molecular weight of 516.98 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide is sourced from PubChem (CID 158438747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).