(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

C30H30F7N5O4S — CID 166040746

IUPAC(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
SMILESC[C@@]1(O)C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cc(=O)[nH]c3ccccc23)N(C#N)C1
InChIInChI=1S/C30H30F7N5O4S/c1-29(46)15-24(41(16-29)17-38)28(45)42(19-6-8-20(9-7-19)47(33,34,35,36)37)26(27(44)39-18-10-12-30(31,32)13-11-18)22-14-25(43)40-23-5-3-2-4-21(22)23/h2-9,14,18,24,26,46H,10-13,15-16H2,1H3,(H,39,44)(H,40,43)/t24-,26?,29-/m1/s1
InChIKeyYVWMWLSHIYCOAP-CKNCNPIHSA-N
MW689.65 g/mol
LogP6.26
Rot. Bonds7

About (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 166040746) has the molecular formula C30H30F7N5O4S and a molecular weight of 689.65 g/mol. Its IUPAC name is (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID166040746
Molecular FormulaC30H30F7N5O4S
Molecular Weight689.65 g/mol
Exact Mass689.19
IUPAC Name(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
SMILESC[C@@]1(O)C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cc(=O)[nH]c3ccccc23)N(C#N)C1
InChIInChI=1S/C30H30F7N5O4S/c1-29(46)15-24(41(16-29)17-38)28(45)42(19-6-8-20(9-7-19)47(33,34,35,36)37)26(27(44)39-18-10-12-30(31,32)13-11-18)22-14-25(43)40-23-5-3-2-4-21(22)23/h2-9,14,18,24,26,46H,10-13,15-16H2,1H3,(H,39,44)(H,40,43)/t24-,26?,29-/m1/s1
InChIKeyYVWMWLSHIYCOAP-CKNCNPIHSA-N
XLogP6.26
TPSA129.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.65
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 166040746) is (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is C[C@@]1(O)C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cc(=O)[nH]c3ccccc23)N(C#N)C1.
What is the InChIKey of (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is YVWMWLSHIYCOAP-CKNCNPIHSA-N. The full InChI is InChI=1S/C30H30F7N5O4S/c1-29(46)15-24(41(16-29)17-38)28(45)42(19-6-8-20(9-7-19)47(33,34,35,36)37)26(27(44)39-18-10-12-30(31,32)13-11-18)22-14-25(43)40-23-5-3-2-4-21(22)23/h2-9,14,18,24,26,46H,10-13,15-16H2,1H3,(H,39,44)(H,40,43)/t24-,26?,29-/m1/s1.
What are the key properties of (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 689.65 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166040746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).