1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-3,3,4-trimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

C28H31F8N5O3S — CID 156892604

IUPAC1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-3,3,4-trimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC1(O)CN(C#N)C(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)C1(C)C
InChIInChI=1S/C28H31F8N5O3S/c1-26(2)23(40(16-37)15-27(26,3)44)25(43)41(20-4-6-21(7-5-20)45(32,33,34,35)36)22(17-12-18(29)14-38-13-17)24(42)39-19-8-10-28(30,31)11-9-19/h4-7,12-14,19,22-23,44H,8-11,15H2,1-3H3,(H,39,42)
InChIKeyFUOVWZBRTLJGAT-UHFFFAOYSA-N
MW669.64 g/mol
LogP6.59
Rot. Bonds7

About 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-3,3,4-trimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-3,3,4-trimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 156892604) has the molecular formula C28H31F8N5O3S and a molecular weight of 669.64 g/mol. Its IUPAC name is 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-3,3,4-trimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-3,3,4-trimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID156892604
Molecular FormulaC28H31F8N5O3S
Molecular Weight669.64 g/mol
Exact Mass669.20
IUPAC Name1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-3,3,4-trimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC1(O)CN(C#N)C(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)C1(C)C
InChIInChI=1S/C28H31F8N5O3S/c1-26(2)23(40(16-37)15-27(26,3)44)25(43)41(20-4-6-21(7-5-20)45(32,33,34,35)36)22(17-12-18(29)14-38-13-17)24(42)39-19-8-10-28(30,31)11-9-19/h4-7,12-14,19,22-23,44H,8-11,15H2,1-3H3,(H,39,42)
InChIKeyFUOVWZBRTLJGAT-UHFFFAOYSA-N
XLogP6.59
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.64
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-3,3,4-trimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-3,3,4-trimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 156892604) is 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-3,3,4-trimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-3,3,4-trimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-3,3,4-trimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is CC1(O)CN(C#N)C(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)C1(C)C.
What is the InChIKey of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-3,3,4-trimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is FUOVWZBRTLJGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F8N5O3S/c1-26(2)23(40(16-37)15-27(26,3)44)25(43)41(20-4-6-21(7-5-20)45(32,33,34,35)36)22(17-12-18(29)14-38-13-17)24(42)39-19-8-10-28(30,31)11-9-19/h4-7,12-14,19,22-23,44H,8-11,15H2,1-3H3,(H,39,42).
What are the key properties of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-3,3,4-trimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-3,3,4-trimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 669.64 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-3,3,4-trimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156892604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).