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

C23H24FN7O3 — CID 129260903

IUPACN-[6-[4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(-c2cc(NC(=O)C3CC3)ncn2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)C[C@H]1F
InChIInChI=1S/C23H24FN7O3/c1-13-8-15(17-9-20(26-11-25-17)29-22(32)14-2-3-14)4-5-18(13)34-19-6-7-31(10-16(19)24)23(33)21-27-12-28-30-21/h4-5,8-9,11-12,14,16,19H,2-3,6-7,10H2,1H3,(H,27,28,30)(H,25,26,29,32)/t16-,19+/m1/s1
InChIKeyFVYGZTXTZGSQIA-APWZRJJASA-N
MW465.49 g/mol
LogP2.55
Rot. Bonds6

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

N-[6-[4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 129260903) has the molecular formula C23H24FN7O3 and a molecular weight of 465.49 g/mol. Its IUPAC name is N-[6-[4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID129260903
Molecular FormulaC23H24FN7O3
Molecular Weight465.49 g/mol
Exact Mass465.19
IUPAC NameN-[6-[4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(-c2cc(NC(=O)C3CC3)ncn2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)C[C@H]1F
InChIInChI=1S/C23H24FN7O3/c1-13-8-15(17-9-20(26-11-25-17)29-22(32)14-2-3-14)4-5-18(13)34-19-6-7-31(10-16(19)24)23(33)21-27-12-28-30-21/h4-5,8-9,11-12,14,16,19H,2-3,6-7,10H2,1H3,(H,27,28,30)(H,25,26,29,32)/t16-,19+/m1/s1
InChIKeyFVYGZTXTZGSQIA-APWZRJJASA-N
XLogP2.55
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[6-[4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (CID 129260903) is N-[6-[4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(-c2cc(NC(=O)C3CC3)ncn2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)C[C@H]1F.
What is the InChIKey of N-[6-[4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is FVYGZTXTZGSQIA-APWZRJJASA-N. The full InChI is InChI=1S/C23H24FN7O3/c1-13-8-15(17-9-20(26-11-25-17)29-22(32)14-2-3-14)4-5-18(13)34-19-6-7-31(10-16(19)24)23(33)21-27-12-28-30-21/h4-5,8-9,11-12,14,16,19H,2-3,6-7,10H2,1H3,(H,27,28,30)(H,25,26,29,32)/t16-,19+/m1/s1.
What are the key properties of N-[6-[4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 465.49 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129260903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).