1-[4-(cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

C24H26FN7O2 — CID 90331619

IUPAC1-[4-(cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCOc1cccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccnc(F)c4)n3)CC2)c1
InChIInChI=1S/C24H26FN7O2/c1-34-19-4-2-3-17(13-19)15-31-11-7-24(6-9-26,8-12-31)32-16-20(22(27)33)23(30-32)29-18-5-10-28-21(25)14-18/h2-5,10,13-14,16H,6-8,11-12,15H2,1H3,(H2,27,33)(H,28,29,30)
InChIKeyUUOOHPWNLVSOPK-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.17
Rot. Bonds8

About 1-[4-(cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 90331619) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID90331619
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Name1-[4-(cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCOc1cccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccnc(F)c4)n3)CC2)c1
InChIInChI=1S/C24H26FN7O2/c1-34-19-4-2-3-17(13-19)15-31-11-7-24(6-9-26,8-12-31)32-16-20(22(27)33)23(30-32)29-18-5-10-28-21(25)14-18/h2-5,10,13-14,16H,6-8,11-12,15H2,1H3,(H2,27,33)(H,28,29,30)
InChIKeyUUOOHPWNLVSOPK-UHFFFAOYSA-N
XLogP3.17
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 90331619) is 1-[4-(cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is COc1cccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccnc(F)c4)n3)CC2)c1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is UUOOHPWNLVSOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-34-19-4-2-3-17(13-19)15-31-11-7-24(6-9-26,8-12-31)32-16-20(22(27)33)23(30-32)29-18-5-10-28-21(25)14-18/h2-5,10,13-14,16H,6-8,11-12,15H2,1H3,(H2,27,33)(H,28,29,30).
What are the key properties of 1-[4-(cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 463.52 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 90331619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).