6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

C27H22ClF3N10O — CID 170542874

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 170542874) has the molecular formula C27H22ClF3N10O and a molecular weight of 594.99 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• PubChem CID: 170542874
• Molecular Formula: C27H22ClF3N10O
• Molecular Weight: 594.99 g/mol
• Exact Mass: 594.16
• IUPAC Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: CC(c1cnc(N2Cc3cnn(C)c3C2)nc1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
• InChI: InChI=1S/C27H22ClF3N10O/c1-14(15-5-33-27(34-6-15)40-11-16-7-35-39(2)22(16)13-40)41-12-17(8-36-41)37-26(42)21-10-32-9-20(38-21)23-18(25(30)31)3-4-19(28)24(23)29/h3-10,12,14,25H,11,13H2,1-2H3,(H,37,42)
• InChIKey: NLVSJYVIZUYNCP-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 119.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.99
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 170542874) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is CC(c1cnc(N2Cc3cnn(C)c3C2)nc1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1.

What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The InChIKey is NLVSJYVIZUYNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N10O/c1-14(15-5-33-27(34-6-15)40-11-16-7-35-39(2)22(16)13-40)41-12-17(8-36-41)37-26(42)21-10-32-9-20(38-21)23-18(25(30)31)3-4-19(28)24(23)29/h3-10,12,14,25H,11,13H2,1-2H3,(H,37,42).

What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 594.99 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 170542874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).