(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

C33H37F2N5O4 — CID 166041100

IUPAC(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)[C@H]2C[C@@H](O)CN2C#N)C(C(=O)NC2CCC(F)(F)CC2)c2cc(=O)[nH]c3ccccc23)cc1
InChIInChI=1S/C33H37F2N5O4/c1-32(2,3)20-8-10-22(11-9-20)40(31(44)27-16-23(41)18-39(27)19-36)29(30(43)37-21-12-14-33(34,35)15-13-21)25-17-28(42)38-26-7-5-4-6-24(25)26/h4-11,17,21,23,27,29,41H,12-16,18H2,1-3H3,(H,37,43)(H,38,42)/t23-,27-,29?/m1/s1
InChIKeyRGWUSOWBYMEKNC-RUMFETKXSA-N
MW605.69 g/mol
LogP4.51
Rot. Bonds6

About (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 166041100) has the molecular formula C33H37F2N5O4 and a molecular weight of 605.69 g/mol. Its IUPAC name is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID166041100
Molecular FormulaC33H37F2N5O4
Molecular Weight605.69 g/mol
Exact Mass605.28
IUPAC Name(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)[C@H]2C[C@@H](O)CN2C#N)C(C(=O)NC2CCC(F)(F)CC2)c2cc(=O)[nH]c3ccccc23)cc1
InChIInChI=1S/C33H37F2N5O4/c1-32(2,3)20-8-10-22(11-9-20)40(31(44)27-16-23(41)18-39(27)19-36)29(30(43)37-21-12-14-33(34,35)15-13-21)25-17-28(42)38-26-7-5-4-6-24(25)26/h4-11,17,21,23,27,29,41H,12-16,18H2,1-3H3,(H,37,43)(H,38,42)/t23-,27-,29?/m1/s1
InChIKeyRGWUSOWBYMEKNC-RUMFETKXSA-N
XLogP4.51
TPSA129.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.69
LogP ≤ 54.51
H-Bond Donors ≤ 53
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 (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 166041100) is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)[C@H]2C[C@@H](O)CN2C#N)C(C(=O)NC2CCC(F)(F)CC2)c2cc(=O)[nH]c3ccccc23)cc1.
What is the InChIKey of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is RGWUSOWBYMEKNC-RUMFETKXSA-N. The full InChI is InChI=1S/C33H37F2N5O4/c1-32(2,3)20-8-10-22(11-9-20)40(31(44)27-16-23(41)18-39(27)19-36)29(30(43)37-21-12-14-33(34,35)15-13-21)25-17-28(42)38-26-7-5-4-6-24(25)26/h4-11,17,21,23,27,29,41H,12-16,18H2,1-3H3,(H,37,43)(H,38,42)/t23-,27-,29?/m1/s1.
What are the key properties of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 605.69 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166041100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).