N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide

C34H39FN6O3S — CID 25253268

About N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide

N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 25253268) has the molecular formula C34H39FN6O3S and a molecular weight of 630.79 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide
• PubChem CID: 25253268
• Molecular Formula: C34H39FN6O3S
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.28
• IUPAC Name: N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide
• SMILES: Cc1csc([C@H]2CCCN2C(=O)c2cncc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)(C)F)c3)c2)n1
• InChI: InChI=1S/C34H39FN6O3S/c1-22-21-45-32(39-22)29-10-7-11-41(29)33(44)26-14-25(17-38-18-26)31(43)40-28(13-23-8-5-4-6-9-23)30(42)20-37-16-24-12-27(19-36-15-24)34(2,3)35/h4-6,8-9,12,14-15,17-19,21,28-30,37,42H,7,10-11,13,16,20H2,1-3H3,(H,40,43)/t28-,29+,30+/m0/s1
• InChIKey: HAJMQZYCKBLVOL-FRXPANAUSA-N
• XLogP: 4.92
• TPSA: 120.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.79
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide?

The IUPAC name of N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide (CID 25253268) is N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide?

The canonical SMILES for N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide is Cc1csc([C@H]2CCCN2C(=O)c2cncc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)(C)F)c3)c2)n1.

What is the InChIKey of N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide?

The InChIKey is HAJMQZYCKBLVOL-FRXPANAUSA-N. The full InChI is InChI=1S/C34H39FN6O3S/c1-22-21-45-32(39-22)29-10-7-11-41(29)33(44)26-14-25(17-38-18-26)31(43)40-28(13-23-8-5-4-6-9-23)30(42)20-37-16-24-12-27(19-36-15-24)34(2,3)35/h4-6,8-9,12,14-15,17-19,21,28-30,37,42H,7,10-11,13,16,20H2,1-3H3,(H,40,43)/t28-,29+,30+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide?

N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 630.79 g/mol, XLogP of 4.92, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 25253268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).