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

C29H30ClN5O2 — CID 171601498

IUPAC1-[(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
SMILESCc1cc(C#Cc2ccccc2)cnc1NC(=O)c1c(Cl)cnn1C1C[C@@H]2CN(C(=O)C(C)C)C[C@@H]2C1
InChIInChI=1S/C29H30ClN5O2/c1-18(2)29(37)34-16-22-12-24(13-23(22)17-34)35-26(25(30)15-32-35)28(36)33-27-19(3)11-21(14-31-27)10-9-20-7-5-4-6-8-20/h4-8,11,14-15,18,22-24H,12-13,16-17H2,1-3H3,(H,31,33,36)/t22-,23+,24?
InChIKeyMIDZIJVDLGRAIF-VSGJHWFKSA-N
MW516.05 g/mol
LogP4.96
Rot. Bonds4

About 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

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 (PubChem CID 171601498) has the molecular formula C29H30ClN5O2 and a molecular weight of 516.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID171601498
Molecular FormulaC29H30ClN5O2
Molecular Weight516.05 g/mol
Exact Mass515.21
IUPAC Name1-[(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
SMILESCc1cc(C#Cc2ccccc2)cnc1NC(=O)c1c(Cl)cnn1C1C[C@@H]2CN(C(=O)C(C)C)C[C@@H]2C1
InChIInChI=1S/C29H30ClN5O2/c1-18(2)29(37)34-16-22-12-24(13-23(22)17-34)35-26(25(30)15-32-35)28(36)33-27-19(3)11-21(14-31-27)10-9-20-7-5-4-6-8-20/h4-8,11,14-15,18,22-24H,12-13,16-17H2,1-3H3,(H,31,33,36)/t22-,23+,24?
InChIKeyMIDZIJVDLGRAIF-VSGJHWFKSA-N
XLogP4.96
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.05
LogP ≤ 54.96
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-(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 with MolForge

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Related Compounds

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
1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 171601512
4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-1-[1-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]pyrazole-5-carboxamide
CID 171601377
[3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid
CID 174239139
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
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
1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 171601461
tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate
CID 156730448
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-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-1-[[1-(2-methylpropanoyl)piperidin-3-yl]methyl]pyrazole-5-carboxamide
CID 174239169
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C#Cc2ccccc2)cnc1NC(=O)c1c(Cl)cnn1C1C[C@@H]2CN(C(=O)C(C)C)C[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is MIDZIJVDLGRAIF-VSGJHWFKSA-N. The full InChI is InChI=1S/C29H30ClN5O2/c1-18(2)29(37)34-16-22-12-24(13-23(22)17-34)35-26(25(30)15-32-35)28(36)33-27-19(3)11-21(14-31-27)10-9-20-7-5-4-6-8-20/h4-8,11,14-15,18,22-24H,12-13,16-17H2,1-3H3,(H,31,33,36)/t22-,23+,24?.
What are the key properties of 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?
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 has a molecular weight of 516.05 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171601498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).