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

C29H37F3N6O3 — CID 138716597

IUPACN-[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
SMILESCC(=O)N(C)c1cnn(C(=O)N2C[C@H]3CC(N(C)Cc4ccc(N5C6CCC5COC6)cc4C(F)(F)F)C[C@H]3C2)c1
InChIInChI=1S/C29H37F3N6O3/c1-18(39)35(3)26-11-33-37(15-26)28(40)36-13-20-8-25(9-21(20)14-36)34(2)12-19-4-5-22(10-27(19)29(30,31)32)38-23-6-7-24(38)17-41-16-23/h4-5,10-11,15,20-21,23-25H,6-9,12-14,16-17H2,1-3H3/t20-,21+,23?,24?,25?
InChIKeyGWVMXRXSRLAYHO-MNSRVESASA-N
MW574.65 g/mol
LogP4.06
Rot. Bonds5

About 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

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 (PubChem CID 138716597) has the molecular formula C29H37F3N6O3 and a molecular weight of 574.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID138716597
Molecular FormulaC29H37F3N6O3
Molecular Weight574.65 g/mol
Exact Mass574.29
IUPAC NameN-[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
SMILESCC(=O)N(C)c1cnn(C(=O)N2C[C@H]3CC(N(C)Cc4ccc(N5C6CCC5COC6)cc4C(F)(F)F)C[C@H]3C2)c1
InChIInChI=1S/C29H37F3N6O3/c1-18(39)35(3)26-11-33-37(15-26)28(40)36-13-20-8-25(9-21(20)14-36)34(2)12-19-4-5-22(10-27(19)29(30,31)32)38-23-6-7-24(38)17-41-16-23/h4-5,10-11,15,20-21,23-25H,6-9,12-14,16-17H2,1-3H3/t20-,21+,23?,24?,25?
InChIKeyGWVMXRXSRLAYHO-MNSRVESASA-N
XLogP4.06
TPSA74.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.65
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
N-[1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)pyrazol-4-yl]-N-methylacetamide;1-[2,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine
CID 145315975
(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
[(3aR,6aS)-2-[4-[acetyl(methyl)amino]pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(2,5-dichlorophenyl)methyl]-methylazanium
CID 145315970
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
N-[1-[(3aR,6aS)-5-[(3-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 138716611
N-methyl-N-[1-[2-[(3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
CID 135375463
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
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
N-[1-[2-[(2,3-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 135375660
2-[4-[4-[[5-[4-[acetyl(methyl)amino]pyrazole-1-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-chlorophenyl]morpholin-2-yl]-N-methyl-N-[1-[2-[(4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
CID 145316152
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N(C)c1cnn(C(=O)N2C[C@H]3CC(N(C)Cc4ccc(N5C6CCC5COC6)cc4C(F)(F)F)C[C@H]3C2)c1.
What is the InChIKey of 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?
The InChIKey is GWVMXRXSRLAYHO-MNSRVESASA-N. The full InChI is InChI=1S/C29H37F3N6O3/c1-18(39)35(3)26-11-33-37(15-26)28(40)36-13-20-8-25(9-21(20)14-36)34(2)12-19-4-5-22(10-27(19)29(30,31)32)38-23-6-7-24(38)17-41-16-23/h4-5,10-11,15,20-21,23-25H,6-9,12-14,16-17H2,1-3H3/t20-,21+,23?,24?,25?.
What are the key properties of 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?
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 has a molecular weight of 574.65 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138716597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).