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

C31H36ClF3N6O3S — CID 11578352

IUPAC(1R,5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-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(CCCOc4nn(C)c(C(F)(F)F)c4Cl)s3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1C
InChIInChI=1S/C31H36ClF3N6O3S/c1-17-18(6-4-7-23(17)43-3)16-41(20-9-10-20)30(42)26-21(12-19-13-36-14-22(26)38-19)24-15-37-25(45-24)8-5-11-44-29-27(32)28(31(33,34)35)40(2)39-29/h4,6-7,15,19-20,22,36,38H,5,8-14,16H2,1-3H3/t19-,22-/m1/s1
InChIKeyBBVHVBSRUXPUEO-DENIHFKCSA-N
MW665.18 g/mol
LogP5.16
Rot. Bonds11

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

(1R,5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-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 11578352) has the molecular formula C31H36ClF3N6O3S and a molecular weight of 665.18 g/mol. Its IUPAC name is (1R,5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-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(1R,5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-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 CID11578352
Molecular FormulaC31H36ClF3N6O3S
Molecular Weight665.18 g/mol
Exact Mass664.22
IUPAC Name(1R,5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-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(CCCOc4nn(C)c(C(F)(F)F)c4Cl)s3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1C
InChIInChI=1S/C31H36ClF3N6O3S/c1-17-18(6-4-7-23(17)43-3)16-41(20-9-10-20)30(42)26-21(12-19-13-36-14-22(26)38-19)24-15-37-25(45-24)8-5-11-44-29-27(32)28(31(33,34)35)40(2)39-29/h4,6-7,15,19-20,22,36,38H,5,8-14,16H2,1-3H3/t19-,22-/m1/s1
InChIKeyBBVHVBSRUXPUEO-DENIHFKCSA-N
XLogP5.16
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.18
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-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 (1R,5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-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 11578352) is (1R,5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-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 (1R,5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-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 (1R,5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-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(CCCOc4nn(C)c(C(F)(F)F)c4Cl)s3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1C.
What is the InChIKey of (1R,5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-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 BBVHVBSRUXPUEO-DENIHFKCSA-N. The full InChI is InChI=1S/C31H36ClF3N6O3S/c1-17-18(6-4-7-23(17)43-3)16-41(20-9-10-20)30(42)26-21(12-19-13-36-14-22(26)38-19)24-15-37-25(45-24)8-5-11-44-29-27(32)28(31(33,34)35)40(2)39-29/h4,6-7,15,19-20,22,36,38H,5,8-14,16H2,1-3H3/t19-,22-/m1/s1.
What are the key properties of (1R,5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-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 665.18 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-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 11578352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).