2-(butan-2-ylamino)-6-cyano-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-4-carboxamide

C30H35F2N5O2 — CID 68610143

About 2-(butan-2-ylamino)-6-cyano-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-4-carboxamide

2-(butan-2-ylamino)-6-cyano-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-4-carboxamide (PubChem CID 68610143) has the molecular formula C30H35F2N5O2 and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-6-cyano-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(butan-2-ylamino)-6-cyano-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-4-carboxamide
• PubChem CID: 68610143
• Molecular Formula: C30H35F2N5O2
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.28
• IUPAC Name: 2-(butan-2-ylamino)-6-cyano-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-4-carboxamide
• SMILES: CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C#N)nc(NC(C)CC)c2)c1
• InChI: InChI=1S/C30H35F2N5O2/c1-4-19(3)35-29-14-23(13-26(16-33)36-29)30(39)37-27(12-22-10-24(31)15-25(32)11-22)28(38)18-34-17-21-8-6-7-20(5-2)9-21/h6-11,13-15,19,27-28,34,38H,4-5,12,17-18H2,1-3H3,(H,35,36)(H,37,39)/t19?,27-,28+/m0/s1
• InChIKey: OOLWGEAASRZCHA-SWYSLXKVSA-N
• XLogP: 4.50
• TPSA: 110.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-6-cyano-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-4-carboxamide?

The IUPAC name of 2-(butan-2-ylamino)-6-cyano-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-4-carboxamide (CID 68610143) is 2-(butan-2-ylamino)-6-cyano-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for 2-(butan-2-ylamino)-6-cyano-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-4-carboxamide?

The canonical SMILES for 2-(butan-2-ylamino)-6-cyano-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-4-carboxamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C#N)nc(NC(C)CC)c2)c1.

What is the InChIKey of 2-(butan-2-ylamino)-6-cyano-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-4-carboxamide?

The InChIKey is OOLWGEAASRZCHA-SWYSLXKVSA-N. The full InChI is InChI=1S/C30H35F2N5O2/c1-4-19(3)35-29-14-23(13-26(16-33)36-29)30(39)37-27(12-22-10-24(31)15-25(32)11-22)28(38)18-34-17-21-8-6-7-20(5-2)9-21/h6-11,13-15,19,27-28,34,38H,4-5,12,17-18H2,1-3H3,(H,35,36)(H,37,39)/t19?,27-,28+/m0/s1.

What are the key properties of 2-(butan-2-ylamino)-6-cyano-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-4-carboxamide?

2-(butan-2-ylamino)-6-cyano-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-4-carboxamide has a molecular weight of 535.64 g/mol, XLogP of 4.50, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(butan-2-ylamino)-6-cyano-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 68610143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).