N-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide

C24H22F2N8O3 — CID 129244312

IUPACN-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1nc(C(=O)N2CCC(Oc3ccc(-c4cc(NC(=O)C5CC5)ncn4)cc3C#N)C(F)(F)C2)n[nH]1
InChIInChI=1S/C24H22F2N8O3/c1-13-30-21(33-32-13)23(36)34-7-6-19(24(25,26)11-34)37-18-5-4-15(8-16(18)10-27)17-9-20(29-12-28-17)31-22(35)14-2-3-14/h4-5,8-9,12,14,19H,2-3,6-7,11H2,1H3,(H,30,32,33)(H,28,29,31,35)
InChIKeyXSXYYKKXJQKUJW-UHFFFAOYSA-N
MW508.49 g/mol
LogP2.72
Rot. Bonds6

About N-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 129244312) has the molecular formula C24H22F2N8O3 and a molecular weight of 508.49 g/mol. Its IUPAC name is N-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID129244312
Molecular FormulaC24H22F2N8O3
Molecular Weight508.49 g/mol
Exact Mass508.18
IUPAC NameN-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1nc(C(=O)N2CCC(Oc3ccc(-c4cc(NC(=O)C5CC5)ncn4)cc3C#N)C(F)(F)C2)n[nH]1
InChIInChI=1S/C24H22F2N8O3/c1-13-30-21(33-32-13)23(36)34-7-6-19(24(25,26)11-34)37-18-5-4-15(8-16(18)10-27)17-9-20(29-12-28-17)31-22(35)14-2-3-14/h4-5,8-9,12,14,19H,2-3,6-7,11H2,1H3,(H,30,32,33)(H,28,29,31,35)
InChIKeyXSXYYKKXJQKUJW-UHFFFAOYSA-N
XLogP2.72
TPSA149.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (CID 129244312) is N-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1nc(C(=O)N2CCC(Oc3ccc(-c4cc(NC(=O)C5CC5)ncn4)cc3C#N)C(F)(F)C2)n[nH]1.
What is the InChIKey of N-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is XSXYYKKXJQKUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N8O3/c1-13-30-21(33-32-13)23(36)34-7-6-19(24(25,26)11-34)37-18-5-4-15(8-16(18)10-27)17-9-20(29-12-28-17)31-22(35)14-2-3-14/h4-5,8-9,12,14,19H,2-3,6-7,11H2,1H3,(H,30,32,33)(H,28,29,31,35).
What are the key properties of N-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 508.49 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129244312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).