5-[1-amino-1-[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-cyclopropylpropyl]pyridine-2-carboxamide

C30H29F4N7O2 — CID 126665782

IUPAC5-[1-amino-1-[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-cyclopropylpropyl]pyridine-2-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccc(C(N)=O)nc3)ccc2F)c1
InChIInChI=1S/C30H29F4N7O2/c31-22-8-6-19(29(37,11-10-17-4-5-17)20-7-9-23(27(36)42)38-16-20)13-24(22)39-28(43)25-14-26(30(32,33)34)40-41(25)21-3-1-2-18(12-21)15-35/h1-3,6-9,12-14,16-17H,4-5,10-11,15,35,37H2,(H2,36,42)(H,39,43)
InChIKeyIQWHGFSUUIEJQU-UHFFFAOYSA-N
MW595.60 g/mol
LogP4.63
Rot. Bonds10

About 5-[1-amino-1-[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-cyclopropylpropyl]pyridine-2-carboxamide

5-[1-amino-1-[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-cyclopropylpropyl]pyridine-2-carboxamide (PubChem CID 126665782) has the molecular formula C30H29F4N7O2 and a molecular weight of 595.60 g/mol. Its IUPAC name is 5-[1-amino-1-[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-cyclopropylpropyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[1-amino-1-[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-cyclopropylpropyl]pyridine-2-carboxamide
PubChem CID126665782
Molecular FormulaC30H29F4N7O2
Molecular Weight595.60 g/mol
Exact Mass595.23
IUPAC Name5-[1-amino-1-[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-cyclopropylpropyl]pyridine-2-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccc(C(N)=O)nc3)ccc2F)c1
InChIInChI=1S/C30H29F4N7O2/c31-22-8-6-19(29(37,11-10-17-4-5-17)20-7-9-23(27(36)42)38-16-20)13-24(22)39-28(43)25-14-26(30(32,33)34)40-41(25)21-3-1-2-18(12-21)15-35/h1-3,6-9,12-14,16-17H,4-5,10-11,15,35,37H2,(H2,36,42)(H,39,43)
InChIKeyIQWHGFSUUIEJQU-UHFFFAOYSA-N
XLogP4.63
TPSA154.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.60
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-1-[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-cyclopropylpropyl]pyridine-2-carboxamide?
The IUPAC name of 5-[1-amino-1-[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-cyclopropylpropyl]pyridine-2-carboxamide (CID 126665782) is 5-[1-amino-1-[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-cyclopropylpropyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[1-amino-1-[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-cyclopropylpropyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[1-amino-1-[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-cyclopropylpropyl]pyridine-2-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3ccc(C(N)=O)nc3)ccc2F)c1.
What is the InChIKey of 5-[1-amino-1-[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-cyclopropylpropyl]pyridine-2-carboxamide?
The InChIKey is IQWHGFSUUIEJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N7O2/c31-22-8-6-19(29(37,11-10-17-4-5-17)20-7-9-23(27(36)42)38-16-20)13-24(22)39-28(43)25-14-26(30(32,33)34)40-41(25)21-3-1-2-18(12-21)15-35/h1-3,6-9,12-14,16-17H,4-5,10-11,15,35,37H2,(H2,36,42)(H,39,43).
What are the key properties of 5-[1-amino-1-[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-cyclopropylpropyl]pyridine-2-carboxamide?
5-[1-amino-1-[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-cyclopropylpropyl]pyridine-2-carboxamide has a molecular weight of 595.60 g/mol, XLogP of 4.63, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-amino-1-[3-[[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-cyclopropylpropyl]pyridine-2-carboxamide is sourced from PubChem (CID 126665782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).