6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1S,2R,5R)-2-[(1S)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide

C27H24ClF3N8O2 — CID 174158880

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1S,2R,5R)-2-[(1S)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1S,2R,5R)-2-[(1S)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 174158880) has the molecular formula C27H24ClF3N8O2 and a molecular weight of 584.99 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1S,2R,5R)-2-[(1S)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1S,2R,5R)-2-[(1S)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
• PubChem CID: 174158880
• Molecular Formula: C27H24ClF3N8O2
• Molecular Weight: 584.99 g/mol
• Exact Mass: 584.17
• IUPAC Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1S,2R,5R)-2-[(1S)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: C[C@H](O)[C@H]1[C@H]2C[C@H]2CN1c1ncc(Cn2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)cn1
• InChI: InChI=1S/C27H24ClF3N8O2/c1-13(40)24-18-4-15(18)11-39(24)27-33-5-14(6-34-27)10-38-12-16(7-35-38)36-26(41)21-9-32-8-20(37-21)22-17(25(30)31)2-3-19(28)23(22)29/h2-3,5-9,12-13,15,18,24-25,40H,4,10-11H2,1H3,(H,36,41)/t13-,15-,18-,24-/m0/s1
• InChIKey: IGACCBMBGYZUSW-JSSCDYMKSA-N
• XLogP: 4.37
• TPSA: 121.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.99
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1S,2R,5R)-2-[(1S)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1S,2R,5R)-2-[(1S)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 174158880) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1S,2R,5R)-2-[(1S)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1S,2R,5R)-2-[(1S)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1S,2R,5R)-2-[(1S)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide is C[C@H](O)[C@H]1[C@H]2C[C@H]2CN1c1ncc(Cn2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)cn1.

What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1S,2R,5R)-2-[(1S)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The InChIKey is IGACCBMBGYZUSW-JSSCDYMKSA-N. The full InChI is InChI=1S/C27H24ClF3N8O2/c1-13(40)24-18-4-15(18)11-39(24)27-33-5-14(6-34-27)10-38-12-16(7-35-38)36-26(41)21-9-32-8-20(37-21)22-17(25(30)31)2-3-19(28)23(22)29/h2-3,5-9,12-13,15,18,24-25,40H,4,10-11H2,1H3,(H,36,41)/t13-,15-,18-,24-/m0/s1.

What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1S,2R,5R)-2-[(1S)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1S,2R,5R)-2-[(1S)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 584.99 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1S,2R,5R)-2-[(1S)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 174158880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).