1-[3-(aminomethyl)phenyl]-N-[3-[(4-cyanophenyl)-(cyclopropylmethoxy)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H27F4N5O2 — CID 155107478

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[(4-cyanophenyl)-(cyclopropylmethoxy)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1ccc(C(OCC2CC2)C2C=C(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)C(F)=CC2)cc1
InChIInChI=1S/C30H27F4N5O2/c31-24-11-10-22(28(41-17-19-4-5-19)21-8-6-18(15-35)7-9-21)13-25(24)37-29(40)26-14-27(30(32,33)34)38-39(26)23-3-1-2-20(12-23)16-36/h1-3,6-9,11-14,19,22,28H,4-5,10,16-17,36H2,(H,37,40)
InChIKeyKCHAUGSZWNAMDD-UHFFFAOYSA-N
MW565.57 g/mol
LogP5.88
Rot. Bonds9

About 1-[3-(aminomethyl)phenyl]-N-[3-[(4-cyanophenyl)-(cyclopropylmethoxy)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[(4-cyanophenyl)-(cyclopropylmethoxy)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 155107478) has the molecular formula C30H27F4N5O2 and a molecular weight of 565.57 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[(4-cyanophenyl)-(cyclopropylmethoxy)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[(4-cyanophenyl)-(cyclopropylmethoxy)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID155107478
Molecular FormulaC30H27F4N5O2
Molecular Weight565.57 g/mol
Exact Mass565.21
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[(4-cyanophenyl)-(cyclopropylmethoxy)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1ccc(C(OCC2CC2)C2C=C(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)C(F)=CC2)cc1
InChIInChI=1S/C30H27F4N5O2/c31-24-11-10-22(28(41-17-19-4-5-19)21-8-6-18(15-35)7-9-21)13-25(24)37-29(40)26-14-27(30(32,33)34)38-39(26)23-3-1-2-20(12-23)16-36/h1-3,6-9,11-14,19,22,28H,4-5,10,16-17,36H2,(H,37,40)
InChIKeyKCHAUGSZWNAMDD-UHFFFAOYSA-N
XLogP5.88
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.57
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-(aminomethyl)phenyl]-N-[3-[(4-cyanophenyl)-(cyclopropylmethoxy)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(4-cyanophenyl)-(cyclopropylmethoxy)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(4-cyanophenyl)-(cyclopropylmethoxy)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 155107478) is 1-[3-(aminomethyl)phenyl]-N-[3-[(4-cyanophenyl)-(cyclopropylmethoxy)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[(4-cyanophenyl)-(cyclopropylmethoxy)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[(4-cyanophenyl)-(cyclopropylmethoxy)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is N#Cc1ccc(C(OCC2CC2)C2C=C(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)C(F)=CC2)cc1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[(4-cyanophenyl)-(cyclopropylmethoxy)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is KCHAUGSZWNAMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N5O2/c31-24-11-10-22(28(41-17-19-4-5-19)21-8-6-18(15-35)7-9-21)13-25(24)37-29(40)26-14-27(30(32,33)34)38-39(26)23-3-1-2-20(12-23)16-36/h1-3,6-9,11-14,19,22,28H,4-5,10,16-17,36H2,(H,37,40).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[(4-cyanophenyl)-(cyclopropylmethoxy)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[(4-cyanophenyl)-(cyclopropylmethoxy)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 565.57 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[3-[(4-cyanophenyl)-(cyclopropylmethoxy)methyl]-6-fluorocyclohexa-1,5-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 155107478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).