N-[1-[(3aS,6aR)-5-[methyl-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide

C29H37F3N6O3 — CID 138716572

IUPACN-[1-[(3aS,6aR)-5-[methyl-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(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)c(C(F)(F)F)c4)C[C@H]3C2)c1
InChIInChI=1S/C29H37F3N6O3/c1-18(39)35(3)25-11-33-37(15-25)28(40)36-13-20-9-24(10-21(20)14-36)34(2)12-19-4-7-27(26(8-19)29(30,31)32)38-22-5-6-23(38)17-41-16-22/h4,7-8,11,15,20-24H,5-6,9-10,12-14,16-17H2,1-3H3/t20-,21+,22?,23?,24?
InChIKeyRWMQPOGFMRKDHB-FYEMXJEOSA-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)-3-(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)-3-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide (PubChem CID 138716572) 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)-3-(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)-3-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
PubChem CID138716572
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)-3-(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)c(C(F)(F)F)c4)C[C@H]3C2)c1
InChIInChI=1S/C29H37F3N6O3/c1-18(39)35(3)25-11-33-37(15-25)28(40)36-13-20-9-24(10-21(20)14-36)34(2)12-19-4-7-27(26(8-19)29(30,31)32)38-22-5-6-23(38)17-41-16-22/h4,7-8,11,15,20-24H,5-6,9-10,12-14,16-17H2,1-3H3/t20-,21+,22?,23?,24?
InChIKeyRWMQPOGFMRKDHB-FYEMXJEOSA-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)-3-(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

US10323038, Example 195
CID 135375597
US10323038, Example 114
CID 135375805
US10323038, Example 131
CID 135375885
US10323038, Example 228
CID 135375915
US10323038, Example 68
CID 135375942
US10323038, Example 124
CID 135375986
US10323038, Example 151
CID 138716612
N-methyl-N-[1-[2-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
CID 135375460
N-methyl-N-[1-[2-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
CID 135375466
N-methyl-N-[1-[5-[methyl-[[4-[(1S,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-3-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]acetamide
CID 135375519
N-methyl-N-[1-[2-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
CID 135375652
N-methyl-N-[1-[5-[methyl-[[4-[(1S,5S)-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]acetamide
CID 135375693

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)-3-(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)-3-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide (CID 138716572) is N-[1-[(3aS,6aR)-5-[methyl-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(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)-3-(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)-3-(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)c(C(F)(F)F)c4)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)-3-(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 RWMQPOGFMRKDHB-FYEMXJEOSA-N. The full InChI is InChI=1S/C29H37F3N6O3/c1-18(39)35(3)25-11-33-37(15-25)28(40)36-13-20-9-24(10-21(20)14-36)34(2)12-19-4-7-27(26(8-19)29(30,31)32)38-22-5-6-23(38)17-41-16-22/h4,7-8,11,15,20-24H,5-6,9-10,12-14,16-17H2,1-3H3/t20-,21+,22?,23?,24?.
What are the key properties of N-[1-[(3aS,6aR)-5-[methyl-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-(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)-3-(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)-3-(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 138716572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).