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

C24H26FN7O3 — CID 129261006

IUPACN-[6-[4-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1nc(C(=O)N2CC[C@H](Oc3ccc(-c4cc(NC(=O)C5CC5)ncn4)cc3C)[C@H](F)C2)n[nH]1
InChIInChI=1S/C24H26FN7O3/c1-13-9-16(18-10-21(27-12-26-18)29-23(33)15-3-4-15)5-6-19(13)35-20-7-8-32(11-17(20)25)24(34)22-28-14(2)30-31-22/h5-6,9-10,12,15,17,20H,3-4,7-8,11H2,1-2H3,(H,28,30,31)(H,26,27,29,33)/t17-,20+/m1/s1
InChIKeyHTCDQDMLDUWSGS-XLIONFOSSA-N
MW479.52 g/mol
LogP2.86
Rot. Bonds6

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

N-[6-[4-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 129261006) has the molecular formula C24H26FN7O3 and a molecular weight of 479.52 g/mol. Its IUPAC name is N-[6-[4-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID129261006
Molecular FormulaC24H26FN7O3
Molecular Weight479.52 g/mol
Exact Mass479.21
IUPAC NameN-[6-[4-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1nc(C(=O)N2CC[C@H](Oc3ccc(-c4cc(NC(=O)C5CC5)ncn4)cc3C)[C@H](F)C2)n[nH]1
InChIInChI=1S/C24H26FN7O3/c1-13-9-16(18-10-21(27-12-26-18)29-23(33)15-3-4-15)5-6-19(13)35-20-7-8-32(11-17(20)25)24(34)22-28-14(2)30-31-22/h5-6,9-10,12,15,17,20H,3-4,7-8,11H2,1-2H3,(H,28,30,31)(H,26,27,29,33)/t17-,20+/m1/s1
InChIKeyHTCDQDMLDUWSGS-XLIONFOSSA-N
XLogP2.86
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[6-[4-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-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-(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-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (CID 129261006) is N-[6-[4-[(3R,4S)-3-fluoro-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-[(3R,4S)-3-fluoro-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-[(3R,4S)-3-fluoro-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@H](F)C2)n[nH]1.
What is the InChIKey of N-[6-[4-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is HTCDQDMLDUWSGS-XLIONFOSSA-N. The full InChI is InChI=1S/C24H26FN7O3/c1-13-9-16(18-10-21(27-12-26-18)29-23(33)15-3-4-15)5-6-19(13)35-20-7-8-32(11-17(20)25)24(34)22-28-14(2)30-31-22/h5-6,9-10,12,15,17,20H,3-4,7-8,11H2,1-2H3,(H,28,30,31)(H,26,27,29,33)/t17-,20+/m1/s1.
What are the key properties of N-[6-[4-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[4-[(3R,4S)-3-fluoro-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 479.52 g/mol, XLogP of 2.86, 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-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129261006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).