1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C28H27F3N6O — CID 118355880

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccncc3)c2)c1
InChIInChI=1S/C28H27F3N6O/c29-28(30,31)25-15-24(37(36-25)23-6-1-3-19(13-23)16-32)27(38)35-22-5-2-4-21(14-22)26(34-17-18-7-8-18)20-9-11-33-12-10-20/h1-6,9-15,18,26,34H,7-8,16-17,32H2,(H,35,38)
InChIKeyVXJYGPKEYKOJCQ-UHFFFAOYSA-N
MW520.56 g/mol
LogP5.09
Rot. Bonds9

About 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355880) has the molecular formula C28H27F3N6O and a molecular weight of 520.56 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355880
Molecular FormulaC28H27F3N6O
Molecular Weight520.56 g/mol
Exact Mass520.22
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccncc3)c2)c1
InChIInChI=1S/C28H27F3N6O/c29-28(30,31)25-15-24(37(36-25)23-6-1-3-19(13-23)16-32)27(38)35-22-5-2-4-21(14-22)26(34-17-18-7-8-18)20-9-11-33-12-10-20/h1-6,9-15,18,26,34H,7-8,16-17,32H2,(H,35,38)
InChIKeyVXJYGPKEYKOJCQ-UHFFFAOYSA-N
XLogP5.09
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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(+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
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N-(5-Isoquinolinyl)-1-[3-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355880) is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccncc3)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is VXJYGPKEYKOJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O/c29-28(30,31)25-15-24(37(36-25)23-6-1-3-19(13-23)16-32)27(38)35-22-5-2-4-21(14-22)26(34-17-18-7-8-18)20-9-11-33-12-10-20/h1-6,9-15,18,26,34H,7-8,16-17,32H2,(H,35,38).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 5.09, 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-[3-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).