(5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C31H36ClF3N6O4S — CID 68569879

IUPAC(5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOc1cccc(CN(C(=O)C2=C(c3cnc(COCCOc4nn(C)c(C(F)(F)F)c4Cl)s3)CC3CNC[C@H]2N3)C2CC2)c1C
InChIInChI=1S/C31H36ClF3N6O4S/c1-17-18(5-4-6-23(17)43-3)15-41(20-7-8-20)30(42)26-21(11-19-12-36-13-22(26)38-19)24-14-37-25(46-24)16-44-9-10-45-29-27(32)28(31(33,34)35)40(2)39-29/h4-6,14,19-20,22,36,38H,7-13,15-16H2,1-3H3/t19?,22-/m1/s1
InChIKeyYMBQKZPNNNRYOH-AVKWCDSFSA-N
MW681.18 g/mol
LogP4.74
Rot. Bonds12

About (5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 68569879) has the molecular formula C31H36ClF3N6O4S and a molecular weight of 681.18 g/mol. Its IUPAC name is (5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID68569879
Molecular FormulaC31H36ClF3N6O4S
Molecular Weight681.18 g/mol
Exact Mass680.22
IUPAC Name(5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOc1cccc(CN(C(=O)C2=C(c3cnc(COCCOc4nn(C)c(C(F)(F)F)c4Cl)s3)CC3CNC[C@H]2N3)C2CC2)c1C
InChIInChI=1S/C31H36ClF3N6O4S/c1-17-18(5-4-6-23(17)43-3)15-41(20-7-8-20)30(42)26-21(11-19-12-36-13-22(26)38-19)24-14-37-25(46-24)16-44-9-10-45-29-27(32)28(31(33,34)35)40(2)39-29/h4-6,14,19-20,22,36,38H,7-13,15-16H2,1-3H3/t19?,22-/m1/s1
InChIKeyYMBQKZPNNNRYOH-AVKWCDSFSA-N
XLogP4.74
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.18
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide 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 (5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 68569879) is (5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COc1cccc(CN(C(=O)C2=C(c3cnc(COCCOc4nn(C)c(C(F)(F)F)c4Cl)s3)CC3CNC[C@H]2N3)C2CC2)c1C.
What is the InChIKey of (5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is YMBQKZPNNNRYOH-AVKWCDSFSA-N. The full InChI is InChI=1S/C31H36ClF3N6O4S/c1-17-18(5-4-6-23(17)43-3)15-41(20-7-8-20)30(42)26-21(11-19-12-36-13-22(26)38-19)24-14-37-25(46-24)16-44-9-10-45-29-27(32)28(31(33,34)35)40(2)39-29/h4-6,14,19-20,22,36,38H,7-13,15-16H2,1-3H3/t19?,22-/m1/s1.
What are the key properties of (5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 681.18 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 68569879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).