1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(6-methoxynaphthalen-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C34H32F3N5O2 — CID 118356181

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(6-methoxynaphthalen-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc2cc(C(NCC3CC3)c3cccc(NC(=O)c4cc(C(F)(F)F)nn4-c4cccc(CN)c4)c3)ccc2c1
InChIInChI=1S/C34H32F3N5O2/c1-44-29-13-12-23-15-26(11-10-24(23)17-29)32(39-20-21-8-9-21)25-5-3-6-27(16-25)40-33(43)30-18-31(34(35,36)37)41-42(30)28-7-2-4-22(14-28)19-38/h2-7,10-18,21,32,39H,8-9,19-20,38H2,1H3,(H,40,43)
InChIKeyYJEVEVIVXGFKBA-UHFFFAOYSA-N
MW599.66 g/mol
LogP6.85
Rot. Bonds10

About 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(6-methoxynaphthalen-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(6-methoxynaphthalen-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118356181) has the molecular formula C34H32F3N5O2 and a molecular weight of 599.66 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(6-methoxynaphthalen-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(6-methoxynaphthalen-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118356181
Molecular FormulaC34H32F3N5O2
Molecular Weight599.66 g/mol
Exact Mass599.25
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(6-methoxynaphthalen-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc2cc(C(NCC3CC3)c3cccc(NC(=O)c4cc(C(F)(F)F)nn4-c4cccc(CN)c4)c3)ccc2c1
InChIInChI=1S/C34H32F3N5O2/c1-44-29-13-12-23-15-26(11-10-24(23)17-29)32(39-20-21-8-9-21)25-5-3-6-27(16-25)40-33(43)30-18-31(34(35,36)37)41-42(30)28-7-2-4-22(14-28)19-38/h2-7,10-18,21,32,39H,8-9,19-20,38H2,1H3,(H,40,43)
InChIKeyYJEVEVIVXGFKBA-UHFFFAOYSA-N
XLogP6.85
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 56.85
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)-(6-methoxynaphthalen-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(6-methoxynaphthalen-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118356181) is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(6-methoxynaphthalen-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(6-methoxynaphthalen-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(6-methoxynaphthalen-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccc2cc(C(NCC3CC3)c3cccc(NC(=O)c4cc(C(F)(F)F)nn4-c4cccc(CN)c4)c3)ccc2c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(6-methoxynaphthalen-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is YJEVEVIVXGFKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N5O2/c1-44-29-13-12-23-15-26(11-10-24(23)17-29)32(39-20-21-8-9-21)25-5-3-6-27(16-25)40-33(43)30-18-31(34(35,36)37)41-42(30)28-7-2-4-22(14-28)19-38/h2-7,10-18,21,32,39H,8-9,19-20,38H2,1H3,(H,40,43).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(6-methoxynaphthalen-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(6-methoxynaphthalen-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 599.66 g/mol, XLogP of 6.85, 10 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)-(6-methoxynaphthalen-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118356181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).