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

C30H31ClF3N9O2 — CID 174200492

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

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(4-hydroxypiperidin-1-yl)methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 174200492) has the molecular formula C30H31ClF3N9O2 and a molecular weight of 642.09 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(4-hydroxypiperidin-1-yl)methyl]azetidin-1-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-[2-[(4-hydroxypiperidin-1-yl)methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• PubChem CID: 174200492
• Molecular Formula: C30H31ClF3N9O2
• Molecular Weight: 642.09 g/mol
• Exact Mass: 641.22
• IUPAC Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(4-hydroxypiperidin-1-yl)methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: CC(c1cnc(N2CCC2CN2CCC(O)CC2)nc1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
• InChI: InChI=1S/C30H31ClF3N9O2/c1-17(18-10-36-30(37-11-18)42-9-4-20(42)16-41-7-5-21(44)6-8-41)43-15-19(12-38-43)39-29(45)25-14-35-13-24(40-25)26-22(28(33)34)2-3-23(31)27(26)32/h2-3,10-15,17,20-21,28,44H,4-9,16H2,1H3,(H,39,45)
• InChIKey: MUZHSLDEKUCZBQ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 125.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.09
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
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-[2-[(4-hydroxypiperidin-1-yl)methyl]azetidin-1-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-[2-[(4-hydroxypiperidin-1-yl)methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 174200492) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(4-hydroxypiperidin-1-yl)methyl]azetidin-1-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-[2-[(4-hydroxypiperidin-1-yl)methyl]azetidin-1-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-[2-[(4-hydroxypiperidin-1-yl)methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is CC(c1cnc(N2CCC2CN2CCC(O)CC2)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-[2-[(4-hydroxypiperidin-1-yl)methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The InChIKey is MUZHSLDEKUCZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N9O2/c1-17(18-10-36-30(37-11-18)42-9-4-20(42)16-41-7-5-21(44)6-8-41)43-15-19(12-38-43)39-29(45)25-14-35-13-24(40-25)26-22(28(33)34)2-3-23(31)27(26)32/h2-3,10-15,17,20-21,28,44H,4-9,16H2,1H3,(H,39,45).

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

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-[2-[(4-hydroxypiperidin-1-yl)methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 642.09 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 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-[2-[(4-hydroxypiperidin-1-yl)methyl]azetidin-1-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 174200492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).