1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C32H34F3N5O2 — CID 118356061

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCOc1ccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)cc1
InChIInChI=1S/C32H34F3N5O2/c1-2-15-42-27-13-11-23(12-14-27)30(37-20-21-9-10-21)24-6-4-7-25(17-24)38-31(41)28-18-29(32(33,34)35)39-40(28)26-8-3-5-22(16-26)19-36/h3-8,11-14,16-18,21,30,37H,2,9-10,15,19-20,36H2,1H3,(H,38,41)
InChIKeyBSIABEDKJHMBRX-UHFFFAOYSA-N
MW577.65 g/mol
LogP6.48
Rot. Bonds12

About 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118356061) has the molecular formula C32H34F3N5O2 and a molecular weight of 577.65 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118356061
Molecular FormulaC32H34F3N5O2
Molecular Weight577.65 g/mol
Exact Mass577.27
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCOc1ccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)cc1
InChIInChI=1S/C32H34F3N5O2/c1-2-15-42-27-13-11-23(12-14-27)30(37-20-21-9-10-21)24-6-4-7-25(17-24)38-31(41)28-18-29(32(33,34)35)39-40(28)26-8-3-5-22(16-26)19-36/h3-8,11-14,16-18,21,30,37H,2,9-10,15,19-20,36H2,1H3,(H,38,41)
InChIKeyBSIABEDKJHMBRX-UHFFFAOYSA-N
XLogP6.48
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118356061) is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CCCOc1ccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)cc1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is BSIABEDKJHMBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O2/c1-2-15-42-27-13-11-23(12-14-27)30(37-20-21-9-10-21)24-6-4-7-25(17-24)38-31(41)28-18-29(32(33,34)35)39-40(28)26-8-3-5-22(16-26)19-36/h3-8,11-14,16-18,21,30,37H,2,9-10,15,19-20,36H2,1H3,(H,38,41).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 577.65 g/mol, XLogP of 6.48, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118356061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).