1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride

C26H27ClFN5O2 — CID 171601382

IUPAC1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride
SMILESCC(=O)NC1CCCC(n2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2C)C1.F
InChIInChI=1S/C26H26ClN5O2.FH/c1-17-13-20(12-11-19-7-4-3-5-8-19)15-28-25(17)31-26(34)24-23(27)16-29-32(24)22-10-6-9-21(14-22)30-18(2)33;/h3-5,7-8,13,15-16,21-22H,6,9-10,14H2,1-2H3,(H,30,33)(H,28,31,34);1H
InChIKeyRPDZCCBMUMJFQW-UHFFFAOYSA-N
MW495.99 g/mol
LogP4.66
Rot. Bonds4

About 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride

1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride (PubChem CID 171601382) has the molecular formula C26H27ClFN5O2 and a molecular weight of 495.99 g/mol. Its IUPAC name is 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride.

Molecular Properties

Compound Name1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride
PubChem CID171601382
Molecular FormulaC26H27ClFN5O2
Molecular Weight495.99 g/mol
Exact Mass495.18
IUPAC Name1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride
SMILESCC(=O)NC1CCCC(n2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2C)C1.F
InChIInChI=1S/C26H26ClN5O2.FH/c1-17-13-20(12-11-19-7-4-3-5-8-19)15-28-25(17)31-26(34)24-23(27)16-29-32(24)22-10-6-9-21(14-22)30-18(2)33;/h3-5,7-8,13,15-16,21-22H,6,9-10,14H2,1-2H3,(H,30,33)(H,28,31,34);1H
InChIKeyRPDZCCBMUMJFQW-UHFFFAOYSA-N
XLogP4.66
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride with MolForge

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Related Compounds

[3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid
CID 174239139
1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 171601512
1-[(3aR,6aS)-2-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 171601432
tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate
CID 156730448
1-[(3aR,6aS)-2-(2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 171601498
4-chloro-N-[3-methyl-5-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]-1-[(3S)-oxolan-3-yl]pyrazole-5-carboxamide
CID 171601472
1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 171601461
4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-1-[1-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]pyrazole-5-carboxamide
CID 171601377
2-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]benzamide
CID 171717265
1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 171601233
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
1-[(3aR,6aS)-2-(cyclopropanecarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-thiophen-2-ylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 171601542

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride?
The IUPAC name of 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride (CID 171601382) is 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride.
What is the SMILES notation for 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride?
The canonical SMILES for 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride is CC(=O)NC1CCCC(n2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2C)C1.F.
What is the InChIKey of 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride?
The InChIKey is RPDZCCBMUMJFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2.FH/c1-17-13-20(12-11-19-7-4-3-5-8-19)15-28-25(17)31-26(34)24-23(27)16-29-32(24)22-10-6-9-21(14-22)30-18(2)33;/h3-5,7-8,13,15-16,21-22H,6,9-10,14H2,1-2H3,(H,30,33)(H,28,31,34);1H.
What are the key properties of 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride?
1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride has a molecular weight of 495.99 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride is sourced from PubChem (CID 171601382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).