(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-(3-methyl-1H-indol-6-yl)pyrrolidine-2-carboxamide

About (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-(3-methyl-1H-indol-6-yl)pyrrolidine-2-carboxamide

(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-(3-methyl-1H-indol-6-yl)pyrrolidine-2-carboxamide (PubChem CID 156894716) has the molecular formula C28H29F3N6O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-(3-methyl-1H-indol-6-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-(3-methyl-1H-indol-6-yl)pyrrolidine-2-carboxamide
PubChem CID	156894716
Molecular Formula	C28H29F3N6O3
Molecular Weight	554.57 g/mol
Exact Mass	554.23
IUPAC Name	(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-(3-methyl-1H-indol-6-yl)pyrrolidine-2-carboxamide
SMILES	Cc1c[nH]c2cc(N(C(=O)[C@H]3C[C@@H](O)CN3C#N)C(C(=O)NC3CCC(F)(F)CC3)c3cncc(F)c3)ccc12
InChI	InChI=1S/C28H29F3N6O3/c1-16-11-34-23-9-20(2-3-22(16)23)37(27(40)24-10-21(38)14-36(24)15-32)25(17-8-18(29)13-33-12-17)26(39)35-19-4-6-28(30,31)7-5-19/h2-3,8-9,11-13,19,21,24-25,34,38H,4-7,10,14H2,1H3,(H,35,39)/t21-,24-,25?/m1/s1
InChIKey	VWPUQWHCDSBOLR-DGNMCFHJSA-N
XLogP	3.70
TPSA	125.35 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-(3-methyl-1H-indol-6-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-(3-methyl-1H-indol-6-yl)pyrrolidine-2-carboxamide (CID 156894716) is (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-(3-methyl-1H-indol-6-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-(3-methyl-1H-indol-6-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-(3-methyl-1H-indol-6-yl)pyrrolidine-2-carboxamide is Cc1c[nH]c2cc(N(C(=O)[C@H]3C[C@@H](O)CN3C#N)C(C(=O)NC3CCC(F)(F)CC3)c3cncc(F)c3)ccc12.

What is the InChIKey of (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-(3-methyl-1H-indol-6-yl)pyrrolidine-2-carboxamide?

The InChIKey is VWPUQWHCDSBOLR-DGNMCFHJSA-N. The full InChI is InChI=1S/C28H29F3N6O3/c1-16-11-34-23-9-20(2-3-22(16)23)37(27(40)24-10-21(38)14-36(24)15-32)25(17-8-18(29)13-33-12-17)26(39)35-19-4-6-28(30,31)7-5-19/h2-3,8-9,11-13,19,21,24-25,34,38H,4-7,10,14H2,1H3,(H,35,39)/t21-,24-,25?/m1/s1.

What are the key properties of (2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-(3-methyl-1H-indol-6-yl)pyrrolidine-2-carboxamide?

(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-(3-methyl-1H-indol-6-yl)pyrrolidine-2-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 3.70, 6 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]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-(3-methyl-1H-indol-6-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 156894716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).