N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide

C33H28ClF6N7O2 — CID 135267251

About N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide

N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 135267251) has the molecular formula C33H28ClF6N7O2 and a molecular weight of 704.08 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide
• PubChem CID: 135267251
• Molecular Formula: C33H28ClF6N7O2
• Molecular Weight: 704.08 g/mol
• Exact Mass: 703.19
• IUPAC Name: N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide
• SMILES: Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)cc3C(F)F)c21
• InChI: InChI=1S/C33H28ClF6N7O2/c1-33(2,49)9-8-19-4-5-20(21-6-7-22(34)27-29(21)46(3)45-32(27)41)28(42-19)23(12-16-10-17(35)13-18(36)11-16)43-26(48)15-47-25(31(39)40)14-24(44-47)30(37)38/h4-7,10-11,13-14,23,30-31,49H,12,15H2,1-3H3,(H2,41,45)(H,43,48)/t23-/m0/s1
• InChIKey: DEHDUIYHYVZZIW-QHCPKHFHSA-N
• XLogP: 6.44
• TPSA: 123.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.08
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide (CID 135267251) is N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide is Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)cc3C(F)F)c21.

What is the InChIKey of N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide?

The InChIKey is DEHDUIYHYVZZIW-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H28ClF6N7O2/c1-33(2,49)9-8-19-4-5-20(21-6-7-22(34)27-29(21)46(3)45-32(27)41)28(42-19)23(12-16-10-17(35)13-18(36)11-16)43-26(48)15-47-25(31(39)40)14-24(44-47)30(37)38/h4-7,10-11,13-14,23,30-31,49H,12,15H2,1-3H3,(H2,41,45)(H,43,48)/t23-/m0/s1.

What are the key properties of N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide?

N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 704.08 g/mol, XLogP of 6.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 135267251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).