N-[1-[(1S)-1-[6-(azetidin-1-yl)-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide

C25H21ClF3N7O — CID 174158877

About N-[1-[(1S)-1-[6-(azetidin-1-yl)-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide

N-[1-[(1S)-1-[6-(azetidin-1-yl)-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide (PubChem CID 174158877) has the molecular formula C25H21ClF3N7O and a molecular weight of 527.94 g/mol. Its IUPAC name is N-[1-[(1S)-1-[6-(azetidin-1-yl)-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(1S)-1-[6-(azetidin-1-yl)-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide
• PubChem CID: 174158877
• Molecular Formula: C25H21ClF3N7O
• Molecular Weight: 527.94 g/mol
• Exact Mass: 527.14
• IUPAC Name: N-[1-[(1S)-1-[6-(azetidin-1-yl)-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide
• SMILES: C[C@@H](c1ccc(N2CCC2)nc1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
• InChI: InChI=1S/C25H21ClF3N7O/c1-14(15-3-6-21(31-9-15)35-7-2-8-35)36-13-16(10-32-36)33-25(37)20-12-30-11-19(34-20)22-17(24(28)29)4-5-18(26)23(22)27/h3-6,9-14,24H,2,7-8H2,1H3,(H,33,37)/t14-/m0/s1
• InChIKey: KGIGZLLOBGKVIK-AWEZNQCLSA-N
• XLogP: 5.54
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.94
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S)-1-[6-(azetidin-1-yl)-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide?

The IUPAC name of N-[1-[(1S)-1-[6-(azetidin-1-yl)-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide (CID 174158877) is N-[1-[(1S)-1-[6-(azetidin-1-yl)-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[1-[(1S)-1-[6-(azetidin-1-yl)-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[1-[(1S)-1-[6-(azetidin-1-yl)-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide is C[C@@H](c1ccc(N2CCC2)nc1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1.

What is the InChIKey of N-[1-[(1S)-1-[6-(azetidin-1-yl)-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide?

The InChIKey is KGIGZLLOBGKVIK-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H21ClF3N7O/c1-14(15-3-6-21(31-9-15)35-7-2-8-35)36-13-16(10-32-36)33-25(37)20-12-30-11-19(34-20)22-17(24(28)29)4-5-18(26)23(22)27/h3-6,9-14,24H,2,7-8H2,1H3,(H,33,37)/t14-/m0/s1.

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

N-[1-[(1S)-1-[6-(azetidin-1-yl)-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide has a molecular weight of 527.94 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1S)-1-[6-(azetidin-1-yl)-3-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 174158877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).