N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide

C26H29FN6O4 — CID 129261041

About N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide

N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide (PubChem CID 129261041) has the molecular formula C26H29FN6O4 and a molecular weight of 508.55 g/mol. Its IUPAC name is N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide
• PubChem CID: 129261041
• Molecular Formula: C26H29FN6O4
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.22
• IUPAC Name: N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide
• SMILES: Cc1cc(-c2ccnc(NC(=O)C3CC3c3ncn(C)n3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
• InChI: InChI=1S/C26H29FN6O4/c1-15-9-16(3-4-21(15)37-22-6-8-33(12-20(22)27)24(35)13-34)17-5-7-28-23(10-17)30-26(36)19-11-18(19)25-29-14-32(2)31-25/h3-5,7,9-10,14,18-20,22,34H,6,8,11-13H2,1-2H3,(H,28,30,36)/t18?,19?,20-,22+/m1/s1
• InChIKey: FWWCWFSBRXJYCV-PELUFGRGSA-N
• XLogP: 2.24
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide (CID 129261041) is N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide is Cc1cc(-c2ccnc(NC(=O)C3CC3c3ncn(C)n3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.

What is the InChIKey of N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide?

The InChIKey is FWWCWFSBRXJYCV-PELUFGRGSA-N. The full InChI is InChI=1S/C26H29FN6O4/c1-15-9-16(3-4-21(15)37-22-6-8-33(12-20(22)27)24(35)13-34)17-5-7-28-23(10-17)30-26(36)19-11-18(19)25-29-14-32(2)31-25/h3-5,7,9-10,14,18-20,22,34H,6,8,11-13H2,1-2H3,(H,28,30,36)/t18?,19?,20-,22+/m1/s1.

What are the key properties of N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide?

N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129261041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).