(2R)-2-[5-(3-chloro-6-cyano-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide

C39H35ClF6N12O3 — CID 178139757

About (2R)-2-[5-(3-chloro-6-cyano-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide

(2R)-2-[5-(3-chloro-6-cyano-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide (PubChem CID 178139757) has the molecular formula C39H35ClF6N12O3 and a molecular weight of 869.23 g/mol. Its IUPAC name is (2R)-2-[5-(3-chloro-6-cyano-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[5-(3-chloro-6-cyano-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide
• PubChem CID: 178139757
• Molecular Formula: C39H35ClF6N12O3
• Molecular Weight: 869.23 g/mol
• Exact Mass: 868.25
• IUPAC Name: (2R)-2-[5-(3-chloro-6-cyano-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide
• SMILES: Cn1nc(Cl)c2nc(-c3ccc(F)c4c3CCN([C@H](Cc3cnn(C(F)F)c3)C(=O)NC(C)(C)Cn3nc(C(F)(F)F)cc3-c3cnc(C(C)(C)O)nc3)C4=O)c(C#N)cc21
• InChI: InChI=1S/C39H35ClF6N12O3/c1-37(2,18-58-25(12-28(53-58)39(44,45)46)21-15-48-35(49-16-21)38(3,4)61)52-33(59)27(10-19-14-50-57(17-19)36(42)43)56-9-8-22-23(6-7-24(41)29(22)34(56)60)30-20(13-47)11-26-31(51-30)32(40)54-55(26)5/h6-7,11-12,14-17,27,36,61H,8-10,18H2,1-5H3,(H,52,59)/t27-/m1/s1
• InChIKey: IBSQOICQBYWEMJ-HHHXNRCGSA-N
• XLogP: 6.00
• TPSA: 185.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.23
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(3-chloro-6-cyano-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide?

The IUPAC name of (2R)-2-[5-(3-chloro-6-cyano-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide (CID 178139757) is (2R)-2-[5-(3-chloro-6-cyano-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide.

What is the SMILES notation for (2R)-2-[5-(3-chloro-6-cyano-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide?

The canonical SMILES for (2R)-2-[5-(3-chloro-6-cyano-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide is Cn1nc(Cl)c2nc(-c3ccc(F)c4c3CCN([C@H](Cc3cnn(C(F)F)c3)C(=O)NC(C)(C)Cn3nc(C(F)(F)F)cc3-c3cnc(C(C)(C)O)nc3)C4=O)c(C#N)cc21.

What is the InChIKey of (2R)-2-[5-(3-chloro-6-cyano-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide?

The InChIKey is IBSQOICQBYWEMJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C39H35ClF6N12O3/c1-37(2,18-58-25(12-28(53-58)39(44,45)46)21-15-48-35(49-16-21)38(3,4)61)52-33(59)27(10-19-14-50-57(17-19)36(42)43)56-9-8-22-23(6-7-24(41)29(22)34(56)60)30-20(13-47)11-26-31(51-30)32(40)54-55(26)5/h6-7,11-12,14-17,27,36,61H,8-10,18H2,1-5H3,(H,52,59)/t27-/m1/s1.

What are the key properties of (2R)-2-[5-(3-chloro-6-cyano-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide?

(2R)-2-[5-(3-chloro-6-cyano-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide has a molecular weight of 869.23 g/mol, XLogP of 6.00, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-(3-chloro-6-cyano-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]-N-[1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]propanamide is sourced from PubChem (CID 178139757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).