6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[3-(difluoromethyl)-1-[1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]pyridine-2-carboxamide

C26H30F4N8O3 — CID 146437520

IUPAC6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[3-(difluoromethyl)-1-[1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]pyridine-2-carboxamide
SMILESC[C@@H](O)C(=O)N1CCC(N2CC(n3cc(NC(=O)c4cccc(-c5cnn(CC(F)F)c5)n4)c(C(F)F)n3)C2)CC1
InChIInChI=1S/C26H30F4N8O3/c1-15(39)26(41)35-7-5-17(6-8-35)36-11-18(12-36)38-13-21(23(34-38)24(29)30)33-25(40)20-4-2-3-19(32-20)16-9-31-37(10-16)14-22(27)28/h2-4,9-10,13,15,17-18,22,24,39H,5-8,11-12,14H2,1H3,(H,33,40)/t15-/m1/s1
InChIKeyRMMPAISMFOCLEM-OAHLLOKOSA-N
MW578.57 g/mol
LogP2.83
Rot. Bonds9

About 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[3-(difluoromethyl)-1-[1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]pyridine-2-carboxamide

6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[3-(difluoromethyl)-1-[1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]pyridine-2-carboxamide (PubChem CID 146437520) has the molecular formula C26H30F4N8O3 and a molecular weight of 578.57 g/mol. Its IUPAC name is 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[3-(difluoromethyl)-1-[1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[3-(difluoromethyl)-1-[1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]pyridine-2-carboxamide
PubChem CID146437520
Molecular FormulaC26H30F4N8O3
Molecular Weight578.57 g/mol
Exact Mass578.24
IUPAC Name6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[3-(difluoromethyl)-1-[1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]pyridine-2-carboxamide
SMILESC[C@@H](O)C(=O)N1CCC(N2CC(n3cc(NC(=O)c4cccc(-c5cnn(CC(F)F)c5)n4)c(C(F)F)n3)C2)CC1
InChIInChI=1S/C26H30F4N8O3/c1-15(39)26(41)35-7-5-17(6-8-35)36-11-18(12-36)38-13-21(23(34-38)24(29)30)33-25(40)20-4-2-3-19(32-20)16-9-31-37(10-16)14-22(27)28/h2-4,9-10,13,15,17-18,22,24,39H,5-8,11-12,14H2,1H3,(H,33,40)/t15-/m1/s1
InChIKeyRMMPAISMFOCLEM-OAHLLOKOSA-N
XLogP2.83
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.57
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[3-(difluoromethyl)-1-[1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]pyridine-2-carboxamide?
The IUPAC name of 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[3-(difluoromethyl)-1-[1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]pyridine-2-carboxamide (CID 146437520) is 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[3-(difluoromethyl)-1-[1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[3-(difluoromethyl)-1-[1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[3-(difluoromethyl)-1-[1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]pyridine-2-carboxamide is C[C@@H](O)C(=O)N1CCC(N2CC(n3cc(NC(=O)c4cccc(-c5cnn(CC(F)F)c5)n4)c(C(F)F)n3)C2)CC1.
What is the InChIKey of 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[3-(difluoromethyl)-1-[1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]pyridine-2-carboxamide?
The InChIKey is RMMPAISMFOCLEM-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H30F4N8O3/c1-15(39)26(41)35-7-5-17(6-8-35)36-11-18(12-36)38-13-21(23(34-38)24(29)30)33-25(40)20-4-2-3-19(32-20)16-9-31-37(10-16)14-22(27)28/h2-4,9-10,13,15,17-18,22,24,39H,5-8,11-12,14H2,1H3,(H,33,40)/t15-/m1/s1.
What are the key properties of 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[3-(difluoromethyl)-1-[1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]pyridine-2-carboxamide?
6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[3-(difluoromethyl)-1-[1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]pyridine-2-carboxamide has a molecular weight of 578.57 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[3-(difluoromethyl)-1-[1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146437520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).