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

C30H34ClF3N6O4S — CID 66784632

IUPAC(5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxy]-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(OCCOc4nn(C)c(C(F)(F)F)c4Cl)s3)CC3CNC[C@H]2N3)C2CC2)c1C
InChIInChI=1S/C30H34ClF3N6O4S/c1-16-17(5-4-6-22(16)42-3)15-40(19-7-8-19)28(41)24-20(11-18-12-35-13-21(24)37-18)23-14-36-29(45-23)44-10-9-43-27-25(31)26(30(32,33)34)39(2)38-27/h4-6,14,18-19,21,35,37H,7-13,15H2,1-3H3/t18?,21-/m1/s1
InChIKeyPSTIFKAZNRSUEZ-BDPMCISCSA-N
MW667.15 g/mol
LogP4.60
Rot. Bonds11

About (5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxy]-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]oxyethoxy]-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 66784632) has the molecular formula C30H34ClF3N6O4S and a molecular weight of 667.15 g/mol. Its IUPAC name is (5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxy]-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]oxyethoxy]-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 CID66784632
Molecular FormulaC30H34ClF3N6O4S
Molecular Weight667.15 g/mol
Exact Mass666.20
IUPAC Name(5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxy]-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(OCCOc4nn(C)c(C(F)(F)F)c4Cl)s3)CC3CNC[C@H]2N3)C2CC2)c1C
InChIInChI=1S/C30H34ClF3N6O4S/c1-16-17(5-4-6-22(16)42-3)15-40(19-7-8-19)28(41)24-20(11-18-12-35-13-21(24)37-18)23-14-36-29(45-23)44-10-9-43-27-25(31)26(30(32,33)34)39(2)38-27/h4-6,14,18-19,21,35,37H,7-13,15H2,1-3H3/t18?,21-/m1/s1
InChIKeyPSTIFKAZNRSUEZ-BDPMCISCSA-N
XLogP4.60
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.15
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 (5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxy]-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]oxyethoxy]-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 66784632) is (5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxy]-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]oxyethoxy]-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]oxyethoxy]-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(OCCOc4nn(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]oxyethoxy]-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 PSTIFKAZNRSUEZ-BDPMCISCSA-N. The full InChI is InChI=1S/C30H34ClF3N6O4S/c1-16-17(5-4-6-22(16)42-3)15-40(19-7-8-19)28(41)24-20(11-18-12-35-13-21(24)37-18)23-14-36-29(45-23)44-10-9-43-27-25(31)26(30(32,33)34)39(2)38-27/h4-6,14,18-19,21,35,37H,7-13,15H2,1-3H3/t18?,21-/m1/s1.
What are the key properties of (5S)-7-[2-[2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethoxy]-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]oxyethoxy]-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 667.15 g/mol, XLogP of 4.60, 11 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]oxyethoxy]-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 66784632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).