N-[1-[1-(1-acetylpiperidin-4-yl)azetidin-3-yl]-3-(difluoromethyl)pyrazol-4-yl]-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carboxamide

C27H34F2N8O3 — CID 146437516

IUPACN-[1-[1-(1-acetylpiperidin-4-yl)azetidin-3-yl]-3-(difluoromethyl)pyrazol-4-yl]-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carboxamide
SMILESCC(=O)N1CCC(N2CC(n3cc(NC(=O)c4cccc(-c5cnn(C(C)(C)CO)c5)n4)c(C(F)F)n3)C2)CC1
InChIInChI=1S/C27H34F2N8O3/c1-17(39)34-9-7-19(8-10-34)35-13-20(14-35)36-15-23(24(33-36)25(28)29)32-26(40)22-6-4-5-21(31-22)18-11-30-37(12-18)27(2,3)16-38/h4-6,11-12,15,19-20,25,38H,7-10,13-14,16H2,1-3H3,(H,32,40)
InChIKeySSZQOEPCLIMIRG-UHFFFAOYSA-N
MW556.62 g/mol
LogP2.93
Rot. Bonds8

About N-[1-[1-(1-acetylpiperidin-4-yl)azetidin-3-yl]-3-(difluoromethyl)pyrazol-4-yl]-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carboxamide

N-[1-[1-(1-acetylpiperidin-4-yl)azetidin-3-yl]-3-(difluoromethyl)pyrazol-4-yl]-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carboxamide (PubChem CID 146437516) has the molecular formula C27H34F2N8O3 and a molecular weight of 556.62 g/mol. Its IUPAC name is N-[1-[1-(1-acetylpiperidin-4-yl)azetidin-3-yl]-3-(difluoromethyl)pyrazol-4-yl]-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(1-acetylpiperidin-4-yl)azetidin-3-yl]-3-(difluoromethyl)pyrazol-4-yl]-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carboxamide
PubChem CID146437516
Molecular FormulaC27H34F2N8O3
Molecular Weight556.62 g/mol
Exact Mass556.27
IUPAC NameN-[1-[1-(1-acetylpiperidin-4-yl)azetidin-3-yl]-3-(difluoromethyl)pyrazol-4-yl]-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carboxamide
SMILESCC(=O)N1CCC(N2CC(n3cc(NC(=O)c4cccc(-c5cnn(C(C)(C)CO)c5)n4)c(C(F)F)n3)C2)CC1
InChIInChI=1S/C27H34F2N8O3/c1-17(39)34-9-7-19(8-10-34)35-13-20(14-35)36-15-23(24(33-36)25(28)29)32-26(40)22-6-4-5-21(31-22)18-11-30-37(12-18)27(2,3)16-38/h4-6,11-12,15,19-20,25,38H,7-10,13-14,16H2,1-3H3,(H,32,40)
InChIKeySSZQOEPCLIMIRG-UHFFFAOYSA-N
XLogP2.93
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(1-acetylpiperidin-4-yl)azetidin-3-yl]-3-(difluoromethyl)pyrazol-4-yl]-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[1-(1-acetylpiperidin-4-yl)azetidin-3-yl]-3-(difluoromethyl)pyrazol-4-yl]-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carboxamide (CID 146437516) is N-[1-[1-(1-acetylpiperidin-4-yl)azetidin-3-yl]-3-(difluoromethyl)pyrazol-4-yl]-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[1-(1-acetylpiperidin-4-yl)azetidin-3-yl]-3-(difluoromethyl)pyrazol-4-yl]-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[1-(1-acetylpiperidin-4-yl)azetidin-3-yl]-3-(difluoromethyl)pyrazol-4-yl]-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carboxamide is CC(=O)N1CCC(N2CC(n3cc(NC(=O)c4cccc(-c5cnn(C(C)(C)CO)c5)n4)c(C(F)F)n3)C2)CC1.
What is the InChIKey of N-[1-[1-(1-acetylpiperidin-4-yl)azetidin-3-yl]-3-(difluoromethyl)pyrazol-4-yl]-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carboxamide?
The InChIKey is SSZQOEPCLIMIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N8O3/c1-17(39)34-9-7-19(8-10-34)35-13-20(14-35)36-15-23(24(33-36)25(28)29)32-26(40)22-6-4-5-21(31-22)18-11-30-37(12-18)27(2,3)16-38/h4-6,11-12,15,19-20,25,38H,7-10,13-14,16H2,1-3H3,(H,32,40).
What are the key properties of N-[1-[1-(1-acetylpiperidin-4-yl)azetidin-3-yl]-3-(difluoromethyl)pyrazol-4-yl]-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carboxamide?
N-[1-[1-(1-acetylpiperidin-4-yl)azetidin-3-yl]-3-(difluoromethyl)pyrazol-4-yl]-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carboxamide has a molecular weight of 556.62 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(1-acetylpiperidin-4-yl)azetidin-3-yl]-3-(difluoromethyl)pyrazol-4-yl]-6-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146437516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).