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

C30H29F4N5O2 — CID 118355803

IUPAC1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIInChI=1S/C30H29F4N5O2/c1-41-23-7-3-5-20(13-23)28(36-17-18-8-9-18)21-10-11-24(31)25(14-21)37-29(40)26-15-27(30(32,33)34)38-39(26)22-6-2-4-19(12-22)16-35/h2-7,10-15,18,28,36H,8-9,16-17,35H2,1H3,(H,37,40)
InChIKeyMRNMVRANILFBMK-UHFFFAOYSA-N
MW567.59 g/mol
LogP5.84
Rot. Bonds10

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

1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355803) has the molecular formula C30H29F4N5O2 and a molecular weight of 567.59 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355803
Molecular FormulaC30H29F4N5O2
Molecular Weight567.59 g/mol
Exact Mass567.23
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIInChI=1S/C30H29F4N5O2/c1-41-23-7-3-5-20(13-23)28(36-17-18-8-9-18)21-10-11-24(31)25(14-21)37-29(40)26-15-27(30(32,33)34)38-39(26)22-6-2-4-19(12-22)16-35/h2-7,10-15,18,28,36H,8-9,16-17,35H2,1H3,(H,37,40)
InChIKeyMRNMVRANILFBMK-UHFFFAOYSA-N
XLogP5.84
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.59
LogP ≤ 55.84
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)-(3-methoxyphenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355803) is 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is MRNMVRANILFBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N5O2/c1-41-23-7-3-5-20(13-23)28(36-17-18-8-9-18)21-10-11-24(31)25(14-21)37-29(40)26-15-27(30(32,33)34)38-39(26)22-6-2-4-19(12-22)16-35/h2-7,10-15,18,28,36H,8-9,16-17,35H2,1H3,(H,37,40).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methoxyphenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 567.59 g/mol, XLogP of 5.84, 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)-(3-methoxyphenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).