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

C34H31F4N5O2 — CID 118355591

IUPAC1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc2ccccc2c1C(NCC1CC1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C34H31F4N5O2/c1-45-29-14-12-22-6-2-3-8-25(22)31(29)32(40-19-20-9-10-20)23-11-13-26(35)27(16-23)41-33(44)28-17-30(34(36,37)38)42-43(28)24-7-4-5-21(15-24)18-39/h2-8,11-17,20,32,40H,9-10,18-19,39H2,1H3,(H,41,44)
InChIKeyAYMFYNZEWAELBE-UHFFFAOYSA-N
MW617.65 g/mol
LogP6.99
Rot. Bonds10

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

1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355591) has the molecular formula C34H31F4N5O2 and a molecular weight of 617.65 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355591
Molecular FormulaC34H31F4N5O2
Molecular Weight617.65 g/mol
Exact Mass617.24
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc2ccccc2c1C(NCC1CC1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C34H31F4N5O2/c1-45-29-14-12-22-6-2-3-8-25(22)31(29)32(40-19-20-9-10-20)23-11-13-26(35)27(16-23)41-33(44)28-17-30(34(36,37)38)42-43(28)24-7-4-5-21(15-24)18-39/h2-8,11-17,20,32,40H,9-10,18-19,39H2,1H3,(H,41,44)
InChIKeyAYMFYNZEWAELBE-UHFFFAOYSA-N
XLogP6.99
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 56.99
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-[5-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355591) is 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccc2ccccc2c1C(NCC1CC1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is AYMFYNZEWAELBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F4N5O2/c1-45-29-14-12-22-6-2-3-8-25(22)31(29)32(40-19-20-9-10-20)23-11-13-26(35)27(16-23)41-33(44)28-17-30(34(36,37)38)42-43(28)24-7-4-5-21(15-24)18-39/h2-8,11-17,20,32,40H,9-10,18-19,39H2,1H3,(H,41,44).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 617.65 g/mol, XLogP of 6.99, 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-[5-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).