1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C29H25F4N5O2 — CID 126665857

IUPAC1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNC(=O)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1
InChIInChI=1S/C29H25F4N5O2/c30-22-12-11-19(26(35-16-17-9-10-17)18-5-2-1-3-6-18)14-23(22)36-28(40)24-15-25(29(31,32)33)37-38(24)21-8-4-7-20(13-21)27(34)39/h1-8,11-15,17,26,35H,9-10,16H2,(H2,34,39)(H,36,40)
InChIKeyJMSFBJDWVQAENA-UHFFFAOYSA-N
MW551.54 g/mol
LogP5.47
Rot. Bonds9

About 1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665857) has the molecular formula C29H25F4N5O2 and a molecular weight of 551.54 g/mol. Its IUPAC name is 1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665857
Molecular FormulaC29H25F4N5O2
Molecular Weight551.54 g/mol
Exact Mass551.19
IUPAC Name1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNC(=O)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1
InChIInChI=1S/C29H25F4N5O2/c30-22-12-11-19(26(35-16-17-9-10-17)18-5-2-1-3-6-18)14-23(22)36-28(40)24-15-25(29(31,32)33)37-38(24)21-8-4-7-20(13-21)27(34)39/h1-8,11-15,17,26,35H,9-10,16H2,(H2,34,39)(H,36,40)
InChIKeyJMSFBJDWVQAENA-UHFFFAOYSA-N
XLogP5.47
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.54
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665857) is 1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NC(=O)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1.
What is the InChIKey of 1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is JMSFBJDWVQAENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N5O2/c30-22-12-11-19(26(35-16-17-9-10-17)18-5-2-1-3-6-18)14-23(22)36-28(40)24-15-25(29(31,32)33)37-38(24)21-8-4-7-20(13-21)27(34)39/h1-8,11-15,17,26,35H,9-10,16H2,(H2,34,39)(H,36,40).
What are the key properties of 1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 551.54 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).