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

C27H26ClN5O2 — CID 171601432

IUPAC1-[(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
SMILESCC(=O)N1C[C@H]2CC(n3ncc(Cl)c3C(=O)Nc3ncc(C#Cc4ccccc4)cc3C)C[C@H]2C1
InChIInChI=1S/C27H26ClN5O2/c1-17-10-20(9-8-19-6-4-3-5-7-19)13-29-26(17)31-27(35)25-24(28)14-30-33(25)23-11-21-15-32(18(2)34)16-22(21)12-23/h3-7,10,13-14,21-23H,11-12,15-16H2,1-2H3,(H,29,31,35)/t21-,22+,23?
InChIKeyAEFHDXICIFKLJU-AIZNXBIQSA-N
MW487.99 g/mol
LogP4.32
Rot. Bonds3

About 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

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 (PubChem CID 171601432) has the molecular formula C27H26ClN5O2 and a molecular weight of 487.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID171601432
Molecular FormulaC27H26ClN5O2
Molecular Weight487.99 g/mol
Exact Mass487.18
IUPAC Name1-[(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
SMILESCC(=O)N1C[C@H]2CC(n3ncc(Cl)c3C(=O)Nc3ncc(C#Cc4ccccc4)cc3C)C[C@H]2C1
InChIInChI=1S/C27H26ClN5O2/c1-17-10-20(9-8-19-6-4-3-5-7-19)13-29-26(17)31-27(35)25-24(28)14-30-33(25)23-11-21-15-32(18(2)34)16-22(21)12-23/h3-7,10,13-14,21-23H,11-12,15-16H2,1-2H3,(H,29,31,35)/t21-,22+,23?
InChIKeyAEFHDXICIFKLJU-AIZNXBIQSA-N
XLogP4.32
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 171601512
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
[3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid
CID 174239139
1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 171601461
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
1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride
CID 171601382
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
tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate
CID 156730448
1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 171601233
4-chloro-N-[3-methyl-5-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]-1-[(3S)-oxolan-3-yl]pyrazole-5-carboxamide
CID 171601472
4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-1-[1-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]pyrazole-5-carboxamide
CID 171601377
4-chloro-1-[[3,3-difluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 171601398

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1C[C@H]2CC(n3ncc(Cl)c3C(=O)Nc3ncc(C#Cc4ccccc4)cc3C)C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is AEFHDXICIFKLJU-AIZNXBIQSA-N. The full InChI is InChI=1S/C27H26ClN5O2/c1-17-10-20(9-8-19-6-4-3-5-7-19)13-29-26(17)31-27(35)25-24(28)14-30-33(25)23-11-21-15-32(18(2)34)16-22(21)12-23/h3-7,10,13-14,21-23H,11-12,15-16H2,1-2H3,(H,29,31,35)/t21-,22+,23?.
What are the key properties of 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?
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 has a molecular weight of 487.99 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171601432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).