3-(difluoromethyl)-N-[(2S)-4-[4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C36H40F3N5O3S — CID 68730308

About 3-(difluoromethyl)-N-[(2S)-4-[4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

3-(difluoromethyl)-N-[(2S)-4-[4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 68730308) has the molecular formula C36H40F3N5O3S and a molecular weight of 679.81 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[(2S)-4-[4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: 3-(difluoromethyl)-N-[(2S)-4-[4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 68730308
• Molecular Formula: C36H40F3N5O3S
• Molecular Weight: 679.81 g/mol
• Exact Mass: 679.28
• IUPAC Name: 3-(difluoromethyl)-N-[(2S)-4-[4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](C)CCc3ccc(NCc4cncc(C(C)(C)F)c4)c(O)c3)cc(C(F)F)c2)n1
• InChI: InChI=1S/C36H40F3N5O3S/c1-21(7-8-23-9-10-29(31(45)13-23)41-18-24-12-28(19-40-17-24)36(3,4)39)42-33(46)26-14-25(32(37)38)15-27(16-26)35(47)44-11-5-6-30(44)34-43-22(2)20-48-34/h9-10,12-17,19-21,30,32,41,45H,5-8,11,18H2,1-4H3,(H,42,46)/t21-,30+/m0/s1
• InChIKey: KSZJENIIAQLFJV-URAOTHONSA-N
• XLogP: 8.03
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.81
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[(2S)-4-[4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of 3-(difluoromethyl)-N-[(2S)-4-[4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 68730308) is 3-(difluoromethyl)-N-[(2S)-4-[4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for 3-(difluoromethyl)-N-[(2S)-4-[4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for 3-(difluoromethyl)-N-[(2S)-4-[4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](C)CCc3ccc(NCc4cncc(C(C)(C)F)c4)c(O)c3)cc(C(F)F)c2)n1.

What is the InChIKey of 3-(difluoromethyl)-N-[(2S)-4-[4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is KSZJENIIAQLFJV-URAOTHONSA-N. The full InChI is InChI=1S/C36H40F3N5O3S/c1-21(7-8-23-9-10-29(31(45)13-23)41-18-24-12-28(19-40-17-24)36(3,4)39)42-33(46)26-14-25(32(37)38)15-27(16-26)35(47)44-11-5-6-30(44)34-43-22(2)20-48-34/h9-10,12-17,19-21,30,32,41,45H,5-8,11,18H2,1-4H3,(H,42,46)/t21-,30+/m0/s1.

What are the key properties of 3-(difluoromethyl)-N-[(2S)-4-[4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

3-(difluoromethyl)-N-[(2S)-4-[4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 679.81 g/mol, XLogP of 8.03, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-N-[(2S)-4-[4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 68730308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).