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

C28H26F4N6O — CID 118355774

IUPAC1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-3-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3cccnc3)ccc2F)c1
InChIInChI=1S/C28H26F4N6O/c29-22-9-8-19(26(35-15-17-6-7-17)20-4-2-10-34-16-20)12-23(22)36-27(39)24-13-25(28(30,31)32)37-38(24)21-5-1-3-18(11-21)14-33/h1-5,8-13,16-17,26,35H,6-7,14-15,33H2,(H,36,39)
InChIKeySECDZDWRLPONSX-UHFFFAOYSA-N
MW538.55 g/mol
LogP5.23
Rot. Bonds9

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

1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-3-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355774) has the molecular formula C28H26F4N6O and a molecular weight of 538.55 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-3-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-3-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355774
Molecular FormulaC28H26F4N6O
Molecular Weight538.55 g/mol
Exact Mass538.21
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-3-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3cccnc3)ccc2F)c1
InChIInChI=1S/C28H26F4N6O/c29-22-9-8-19(26(35-15-17-6-7-17)20-4-2-10-34-16-20)12-23(22)36-27(39)24-13-25(28(30,31)32)37-38(24)21-5-1-3-18(11-21)14-33/h1-5,8-13,16-17,26,35H,6-7,14-15,33H2,(H,36,39)
InChIKeySECDZDWRLPONSX-UHFFFAOYSA-N
XLogP5.23
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 55.23
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)-pyridin-3-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-3-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355774) is 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-3-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-3-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-3-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3cccnc3)ccc2F)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-3-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is SECDZDWRLPONSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N6O/c29-22-9-8-19(26(35-15-17-6-7-17)20-4-2-10-34-16-20)12-23(22)36-27(39)24-13-25(28(30,31)32)37-38(24)21-5-1-3-18(11-21)14-33/h1-5,8-13,16-17,26,35H,6-7,14-15,33H2,(H,36,39).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-3-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-3-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 538.55 g/mol, XLogP of 5.23, 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]-N-[5-[(cyclopropylmethylamino)-pyridin-3-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).