(3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide

C28H33F2N5O4 — CID 166611615

IUPAC(3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3CC4(CCC(F)(F)CC4)C[C@@H]3C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
InChIInChI=1S/C28H33F2N5O4/c1-39-23-6-2-5-20-19(23)13-21(34-20)26(38)35-16-27(7-9-28(29,30)10-8-27)14-22(35)25(37)33-18(15-31)12-17-4-3-11-32-24(17)36/h2,5-6,13,17-18,22,34H,3-4,7-12,14,16H2,1H3,(H,32,36)(H,33,37)/t17-,18-,22+/m0/s1
InChIKeyFXUPOZPAQFJRTN-NPPFBWRTSA-N
MW541.60 g/mol
LogP3.51
Rot. Bonds6

About (3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide

(3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 166611615) has the molecular formula C28H33F2N5O4 and a molecular weight of 541.60 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
PubChem CID166611615
Molecular FormulaC28H33F2N5O4
Molecular Weight541.60 g/mol
Exact Mass541.25
IUPAC Name(3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3CC4(CCC(F)(F)CC4)C[C@@H]3C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
InChIInChI=1S/C28H33F2N5O4/c1-39-23-6-2-5-20-19(23)13-21(34-20)26(38)35-16-27(7-9-28(29,30)10-8-27)14-22(35)25(37)33-18(15-31)12-17-4-3-11-32-24(17)36/h2,5-6,13,17-18,22,34H,3-4,7-12,14,16H2,1H3,(H,32,36)(H,33,37)/t17-,18-,22+/m0/s1
InChIKeyFXUPOZPAQFJRTN-NPPFBWRTSA-N
XLogP3.51
TPSA127.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide (CID 166611615) is (3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide is COc1cccc2[nH]c(C(=O)N3CC4(CCC(F)(F)CC4)C[C@@H]3C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12.
What is the InChIKey of (3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is FXUPOZPAQFJRTN-NPPFBWRTSA-N. The full InChI is InChI=1S/C28H33F2N5O4/c1-39-23-6-2-5-20-19(23)13-21(34-20)26(38)35-16-27(7-9-28(29,30)10-8-27)14-22(35)25(37)33-18(15-31)12-17-4-3-11-32-24(17)36/h2,5-6,13,17-18,22,34H,3-4,7-12,14,16H2,1H3,(H,32,36)(H,33,37)/t17-,18-,22+/m0/s1.
What are the key properties of (3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide?
(3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 541.60 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 166611615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).