1-[[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide

C26H25ClFN5O2 — CID 171601426

IUPAC1-[[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
SMILESCC(=O)N1CC[C@@H](Cn2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2C)[C@H](F)C1
InChIInChI=1S/C26H25ClFN5O2/c1-17-12-20(9-8-19-6-4-3-5-7-19)13-29-25(17)31-26(35)24-22(27)14-30-33(24)15-21-10-11-32(18(2)34)16-23(21)28/h3-7,12-14,21,23H,10-11,15-16H2,1-2H3,(H,29,31,35)/t21-,23+/m0/s1
InChIKeyBBZCWPLEWRCAFV-JTHBVZDNSA-N
MW493.97 g/mol
LogP4.10
Rot. Bonds4

About 1-[[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide

1-[[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide (PubChem CID 171601426) has the molecular formula C26H25ClFN5O2 and a molecular weight of 493.97 g/mol. Its IUPAC name is 1-[[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
PubChem CID171601426
Molecular FormulaC26H25ClFN5O2
Molecular Weight493.97 g/mol
Exact Mass493.17
IUPAC Name1-[[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
SMILESCC(=O)N1CC[C@@H](Cn2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2C)[C@H](F)C1
InChIInChI=1S/C26H25ClFN5O2/c1-17-12-20(9-8-19-6-4-3-5-7-19)13-29-25(17)31-26(35)24-22(27)14-30-33(24)15-21-10-11-32(18(2)34)16-23(21)28/h3-7,12-14,21,23H,10-11,15-16H2,1-2H3,(H,29,31,35)/t21-,23+/m0/s1
InChIKeyBBZCWPLEWRCAFV-JTHBVZDNSA-N
XLogP4.10
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methyl-6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10647621
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10718220
(3-Chlorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10621510
(3-Chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10622421
3-Chloro-2-{[4-(3-fluorobenzoyl)-1-piperazinyl]carbonyl}pyrazolo[1,5-a]pyrimidine
CID 1257441
[3-Tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2810089
(2-Chlorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10501691
(4-Chlorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10573592
(1-Benzyl-3-tert-butylpyrazol-5-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 44526798
1,4-dimethyl-N-(6-methyl-2-pyridinyl)-5-pyridin-4-ylpyrazole-3-carboxamide
CID 71580019
N-(4-chloro-2-pyridinyl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide
CID 71580126
N-(5-chloro-2-pyridinyl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide
CID 71580230

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?
The IUPAC name of 1-[[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide (CID 171601426) is 1-[[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-[[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide is CC(=O)N1CC[C@@H](Cn2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2C)[C@H](F)C1.
What is the InChIKey of 1-[[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?
The InChIKey is BBZCWPLEWRCAFV-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H25ClFN5O2/c1-17-12-20(9-8-19-6-4-3-5-7-19)13-29-25(17)31-26(35)24-22(27)14-30-33(24)15-21-10-11-32(18(2)34)16-23(21)28/h3-7,12-14,21,23H,10-11,15-16H2,1-2H3,(H,29,31,35)/t21-,23+/m0/s1.
What are the key properties of 1-[[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?
1-[[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide has a molecular weight of 493.97 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171601426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).