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

C29H37F3N6O3 — CID 135375693

IUPACN-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
SMILESCC(=O)N(C)c1cnn(C(=O)N2CC3CC(N(C)Cc4ccc(N5[C@H]6CC[C@H]5COC6)cc4C(F)(F)F)CC3C2)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?/m0/s1
InChIKeyGWVMXRXSRLAYHO-AFNFAZNBSA-N
MW574.65 g/mol
LogP4.06
Rot. Bonds5

About 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

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 (PubChem CID 135375693) has the molecular formula C29H37F3N6O3 and a molecular weight of 574.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID135375693
Molecular FormulaC29H37F3N6O3
Molecular Weight574.65 g/mol
Exact Mass574.29
IUPAC NameN-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
SMILESCC(=O)N(C)c1cnn(C(=O)N2CC3CC(N(C)Cc4ccc(N5[C@H]6CC[C@H]5COC6)cc4C(F)(F)F)CC3C2)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?/m0/s1
InChIKeyGWVMXRXSRLAYHO-AFNFAZNBSA-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-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N(C)c1cnn(C(=O)N2CC3CC(N(C)Cc4ccc(N5[C@H]6CC[C@H]5COC6)cc4C(F)(F)F)CC3C2)c1.
What is the InChIKey of 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?
The InChIKey is GWVMXRXSRLAYHO-AFNFAZNBSA-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?/m0/s1.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 135375693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).