1-[3-(aminomethyl)phenyl]-5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid

C29H28FN5O3 — CID 118356050

IUPAC1-[3-(aminomethyl)phenyl]-5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid
SMILESCN(C1CC1)C(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(C(=O)O)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C29H28FN5O3/c1-34(21-11-12-21)27(19-7-3-2-4-8-19)20-10-13-23(30)24(15-20)32-28(36)26-16-25(29(37)38)33-35(26)22-9-5-6-18(14-22)17-31/h2-10,13-16,21,27H,11-12,17,31H2,1H3,(H,32,36)(H,37,38)
InChIKeyNSHVGURHOPUGRD-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.60
Rot. Bonds9

About 1-[3-(aminomethyl)phenyl]-5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid

1-[3-(aminomethyl)phenyl]-5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid (PubChem CID 118356050) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid
PubChem CID118356050
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Name1-[3-(aminomethyl)phenyl]-5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid
SMILESCN(C1CC1)C(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(C(=O)O)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C29H28FN5O3/c1-34(21-11-12-21)27(19-7-3-2-4-8-19)20-10-13-23(30)24(15-20)32-28(36)26-16-25(29(37)38)33-35(26)22-9-5-6-18(14-22)17-31/h2-10,13-16,21,27H,11-12,17,31H2,1H3,(H,32,36)(H,37,38)
InChIKeyNSHVGURHOPUGRD-UHFFFAOYSA-N
XLogP4.60
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.60
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]-5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid (CID 118356050) is 1-[3-(aminomethyl)phenyl]-5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid is CN(C1CC1)C(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(C(=O)O)nn2-c2cccc(CN)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid?
The InChIKey is NSHVGURHOPUGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-34(21-11-12-21)27(19-7-3-2-4-8-19)20-10-13-23(30)24(15-20)32-28(36)26-16-25(29(37)38)33-35(26)22-9-5-6-18(14-22)17-31/h2-10,13-16,21,27H,11-12,17,31H2,1H3,(H,32,36)(H,37,38).
What are the key properties of 1-[3-(aminomethyl)phenyl]-5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid?
1-[3-(aminomethyl)phenyl]-5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid has a molecular weight of 513.57 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 118356050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).