1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C34H28F3N5O2 — CID 126665710

IUPAC1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(C(c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(C#N)c3)c2)N(C)C2CC2)c2ccccc12
InChIInChI=1S/C34H28F3N5O2/c1-41(24-13-14-24)32(28-15-16-30(44-2)27-12-4-3-11-26(27)28)22-8-6-9-23(18-22)39-33(43)29-19-31(34(35,36)37)40-42(29)25-10-5-7-21(17-25)20-38/h3-12,15-19,24,32H,13-14H2,1-2H3,(H,39,43)
InChIKeyLSCUATADUDUTLO-UHFFFAOYSA-N
MW595.63 g/mol
LogP7.36
Rot. Bonds8

About 1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665710) has the molecular formula C34H28F3N5O2 and a molecular weight of 595.63 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665710
Molecular FormulaC34H28F3N5O2
Molecular Weight595.63 g/mol
Exact Mass595.22
IUPAC Name1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(C(c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(C#N)c3)c2)N(C)C2CC2)c2ccccc12
InChIInChI=1S/C34H28F3N5O2/c1-41(24-13-14-24)32(28-15-16-30(44-2)27-12-4-3-11-26(27)28)22-8-6-9-23(18-22)39-33(43)29-19-31(34(35,36)37)40-42(29)25-10-5-7-21(17-25)20-38/h3-12,15-19,24,32H,13-14H2,1-2H3,(H,39,43)
InChIKeyLSCUATADUDUTLO-UHFFFAOYSA-N
XLogP7.36
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.63
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665710) is 1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccc(C(c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(C#N)c3)c2)N(C)C2CC2)c2ccccc12.
What is the InChIKey of 1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is LSCUATADUDUTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N5O2/c1-41(24-13-14-24)32(28-15-16-30(44-2)27-12-4-3-11-26(27)28)22-8-6-9-23(18-22)39-33(43)29-19-31(34(35,36)37)40-42(29)25-10-5-7-21(17-25)20-38/h3-12,15-19,24,32H,13-14H2,1-2H3,(H,39,43).
What are the key properties of 1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 595.63 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-[3-[[cyclopropyl(methyl)amino]-(4-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).