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

C24H25F2N7O3 — CID 129260802

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

N-[6-[4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 129260802) has the molecular formula C24H25F2N7O3 and a molecular weight of 497.51 g/mol. Its IUPAC name is N-[6-[4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
• PubChem CID: 129260802
• Molecular Formula: C24H25F2N7O3
• Molecular Weight: 497.51 g/mol
• Exact Mass: 497.20
• IUPAC Name: N-[6-[4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
• SMILES: Cc1nc(C(=O)N2CC[C@H](Oc3ccc(-c4cc(NC(=O)C5CC5)ncn4)cc3C)C(F)(F)C2)n[nH]1
• InChI: InChI=1S/C24H25F2N7O3/c1-13-9-16(17-10-20(28-12-27-17)30-22(34)15-3-4-15)5-6-18(13)36-19-7-8-33(11-24(19,25)26)23(35)21-29-14(2)31-32-21/h5-6,9-10,12,15,19H,3-4,7-8,11H2,1-2H3,(H,29,31,32)(H,27,28,30,34)/t19-/m0/s1
• InChIKey: XHERBVCNKMLFMK-IBGZPJMESA-N
• XLogP: 3.16
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.51
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?

The IUPAC name of N-[6-[4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (CID 129260802) is N-[6-[4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[6-[4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[6-[4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1nc(C(=O)N2CC[C@H](Oc3ccc(-c4cc(NC(=O)C5CC5)ncn4)cc3C)C(F)(F)C2)n[nH]1.

What is the InChIKey of N-[6-[4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?

The InChIKey is XHERBVCNKMLFMK-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25F2N7O3/c1-13-9-16(17-10-20(28-12-27-17)30-22(34)15-3-4-15)5-6-18(13)36-19-7-8-33(11-24(19,25)26)23(35)21-29-14(2)31-32-21/h5-6,9-10,12,15,19H,3-4,7-8,11H2,1-2H3,(H,29,31,32)(H,27,28,30,34)/t19-/m0/s1.

What are the key properties of N-[6-[4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?

N-[6-[4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 497.51 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(4S)-3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129260802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).