1-[(3aR,6aS)-5-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide

C23H29F3N6O2 — CID 145315862

IUPAC1-[(3aR,6aS)-5-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide
SMILESCN(C)c1cc(CN(C)C2C[C@@H]3CN(C(=O)n4cc(C(N)=O)cn4)C[C@@H]3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H29F3N6O2/c1-29(2)19-5-14(4-18(8-19)23(24,25)26)10-30(3)20-6-15-11-31(12-16(15)7-20)22(34)32-13-17(9-28-32)21(27)33/h4-5,8-9,13,15-16,20H,6-7,10-12H2,1-3H3,(H2,27,33)/t15-,16+,20?
InChIKeyGSNAXRBTICMTPC-NYTJIUQPSA-N
MW478.52 g/mol
LogP2.88
Rot. Bonds5

About 1-[(3aR,6aS)-5-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide

1-[(3aR,6aS)-5-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide (PubChem CID 145315862) has the molecular formula C23H29F3N6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 1-[(3aR,6aS)-5-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3aR,6aS)-5-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide
PubChem CID145315862
Molecular FormulaC23H29F3N6O2
Molecular Weight478.52 g/mol
Exact Mass478.23
IUPAC Name1-[(3aR,6aS)-5-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide
SMILESCN(C)c1cc(CN(C)C2C[C@@H]3CN(C(=O)n4cc(C(N)=O)cn4)C[C@@H]3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H29F3N6O2/c1-29(2)19-5-14(4-18(8-19)23(24,25)26)10-30(3)20-6-15-11-31(12-16(15)7-20)22(34)32-13-17(9-28-32)21(27)33/h4-5,8-9,13,15-16,20H,6-7,10-12H2,1-3H3,(H2,27,33)/t15-,16+,20?
InChIKeyGSNAXRBTICMTPC-NYTJIUQPSA-N
XLogP2.88
TPSA87.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,6aS)-5-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[(3aR,6aS)-5-[methyl-[(3-phenoxyphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxylic acid
CID 139417593
N-[1-[(3aS,6aR)-5-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 138716570
[1-[(3aS,6aR)-5-[methyl-[(4-methylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-morpholin-4-ylmethanone
CID 139417582
(4-aminopyrazol-1-yl)-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 145315953
1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide
CID 139417661
pyrrolidin-1-yl-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanone
CID 139417479
1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-4-carboxamide
CID 139417592
N-[1-[(3aS,6aR)-5-[methyl-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 138716597
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)pyrazole-4-carboxamide;(2Z,4Z)-3-chloro-2-ethyl-N,N-dimethylhexa-2,4-dien-1-amine;ethane
CID 145315915
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
CID 145316192
1-[1-[(3aR,6aS)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone
CID 158998412
N-[1-[2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide;N-[1-[2-[(3,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 145315961

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-5-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3aR,6aS)-5-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide (CID 145315862) is 1-[(3aR,6aS)-5-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3aR,6aS)-5-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3aR,6aS)-5-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide is CN(C)c1cc(CN(C)C2C[C@@H]3CN(C(=O)n4cc(C(N)=O)cn4)C[C@@H]3C2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(3aR,6aS)-5-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide?
The InChIKey is GSNAXRBTICMTPC-NYTJIUQPSA-N. The full InChI is InChI=1S/C23H29F3N6O2/c1-29(2)19-5-14(4-18(8-19)23(24,25)26)10-30(3)20-6-15-11-31(12-16(15)7-20)22(34)32-13-17(9-28-32)21(27)33/h4-5,8-9,13,15-16,20H,6-7,10-12H2,1-3H3,(H2,27,33)/t15-,16+,20?.
What are the key properties of 1-[(3aR,6aS)-5-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide?
1-[(3aR,6aS)-5-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-5-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide is sourced from PubChem (CID 145315862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).