(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide

C27H30ClF2N5O3 — CID 166611588

IUPAC(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide
SMILESN#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1CC2(CCC(F)(F)CC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1
InChIInChI=1S/C27H30ClF2N5O3/c28-19-5-1-3-16-12-20(34-22(16)19)25(38)35-15-26(6-8-27(29,30)9-7-26)13-21(35)24(37)33-18(14-31)11-17-4-2-10-32-23(17)36/h1,3,5,12,17-18,21,34H,2,4,6-11,13,15H2,(H,32,36)(H,33,37)/t17-,18-,21-/m0/s1
InChIKeyRNDXQTITGCWYRM-WFXMLNOXSA-N
MW546.02 g/mol
LogP4.16
Rot. Bonds5

About (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide

(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 166611588) has the molecular formula C27H30ClF2N5O3 and a molecular weight of 546.02 g/mol. Its IUPAC name is (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide
PubChem CID166611588
Molecular FormulaC27H30ClF2N5O3
Molecular Weight546.02 g/mol
Exact Mass545.20
IUPAC Name(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide
SMILESN#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1CC2(CCC(F)(F)CC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1
InChIInChI=1S/C27H30ClF2N5O3/c28-19-5-1-3-16-12-20(34-22(16)19)25(38)35-15-26(6-8-27(29,30)9-7-26)13-21(35)24(37)33-18(14-31)11-17-4-2-10-32-23(17)36/h1,3,5,12,17-18,21,34H,2,4,6-11,13,15H2,(H,32,36)(H,33,37)/t17-,18-,21-/m0/s1
InChIKeyRNDXQTITGCWYRM-WFXMLNOXSA-N
XLogP4.16
TPSA118.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.02
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide (CID 166611588) is (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide is N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1CC2(CCC(F)(F)CC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1.
What is the InChIKey of (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is RNDXQTITGCWYRM-WFXMLNOXSA-N. The full InChI is InChI=1S/C27H30ClF2N5O3/c28-19-5-1-3-16-12-20(34-22(16)19)25(38)35-15-26(6-8-27(29,30)9-7-26)13-21(35)24(37)33-18(14-31)11-17-4-2-10-32-23(17)36/h1,3,5,12,17-18,21,34H,2,4,6-11,13,15H2,(H,32,36)(H,33,37)/t17-,18-,21-/m0/s1.
What are the key properties of (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide?
(3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 546.02 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 166611588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).