N-[1-[(3aR,6aS)-5-[acetyl-[(2-chlorophenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide

C23H28ClN5O3 — CID 135375559

IUPACN-[1-[(3aR,6aS)-5-[acetyl-[(2-chlorophenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2C[C@H]3CC(N(Cc4ccccc4Cl)C(C)=O)C[C@H]3C2)c1
InChIInChI=1S/C23H28ClN5O3/c1-15(30)26(3)21-10-25-29(14-21)23(32)27-11-18-8-20(9-19(18)12-27)28(16(2)31)13-17-6-4-5-7-22(17)24/h4-7,10,14,18-20H,8-9,11-13H2,1-3H3/t18-,19+,20?
InChIKeyAGPYTGLYDVNPOQ-YOFSQIOKSA-N
MW457.96 g/mol
LogP3.25
Rot. Bonds4

About N-[1-[(3aR,6aS)-5-[acetyl-[(2-chlorophenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide

N-[1-[(3aR,6aS)-5-[acetyl-[(2-chlorophenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide (PubChem CID 135375559) has the molecular formula C23H28ClN5O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is N-[1-[(3aR,6aS)-5-[acetyl-[(2-chlorophenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[(3aR,6aS)-5-[acetyl-[(2-chlorophenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
PubChem CID135375559
Molecular FormulaC23H28ClN5O3
Molecular Weight457.96 g/mol
Exact Mass457.19
IUPAC NameN-[1-[(3aR,6aS)-5-[acetyl-[(2-chlorophenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2C[C@H]3CC(N(Cc4ccccc4Cl)C(C)=O)C[C@H]3C2)c1
InChIInChI=1S/C23H28ClN5O3/c1-15(30)26(3)21-10-25-29(14-21)23(32)27-11-18-8-20(9-19(18)12-27)28(16(2)31)13-17-6-4-5-7-22(17)24/h4-7,10,14,18-20H,8-9,11-13H2,1-3H3/t18-,19+,20?
InChIKeyAGPYTGLYDVNPOQ-YOFSQIOKSA-N
XLogP3.25
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[1-[(3aR,6aS)-5-[acetyl-[(2-chlorophenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aR,6aS)-5-[acetyl-[(2-chlorophenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The IUPAC name of N-[1-[(3aR,6aS)-5-[acetyl-[(2-chlorophenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide (CID 135375559) is N-[1-[(3aR,6aS)-5-[acetyl-[(2-chlorophenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[(3aR,6aS)-5-[acetyl-[(2-chlorophenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[(3aR,6aS)-5-[acetyl-[(2-chlorophenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide is CC(=O)N(C)c1cnn(C(=O)N2C[C@H]3CC(N(Cc4ccccc4Cl)C(C)=O)C[C@H]3C2)c1.
What is the InChIKey of N-[1-[(3aR,6aS)-5-[acetyl-[(2-chlorophenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The InChIKey is AGPYTGLYDVNPOQ-YOFSQIOKSA-N. The full InChI is InChI=1S/C23H28ClN5O3/c1-15(30)26(3)21-10-25-29(14-21)23(32)27-11-18-8-20(9-19(18)12-27)28(16(2)31)13-17-6-4-5-7-22(17)24/h4-7,10,14,18-20H,8-9,11-13H2,1-3H3/t18-,19+,20?.
What are the key properties of N-[1-[(3aR,6aS)-5-[acetyl-[(2-chlorophenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
N-[1-[(3aR,6aS)-5-[acetyl-[(2-chlorophenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide has a molecular weight of 457.96 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3aR,6aS)-5-[acetyl-[(2-chlorophenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 135375559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).