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

C33H30F3N5O — CID 126665786

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-naphthalen-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccc4ccccc4c3)c2)c1
InChIInChI=1S/C33H30F3N5O/c34-33(35,36)30-18-29(41(40-30)28-10-3-5-22(15-28)19-37)32(42)39-27-9-4-8-25(17-27)31(38-20-21-11-12-21)26-14-13-23-6-1-2-7-24(23)16-26/h1-10,13-18,21,31,38H,11-12,19-20,37H2,(H,39,42)
InChIKeyQCSULFNIDZTXJZ-UHFFFAOYSA-N
MW569.63 g/mol
LogP6.84
Rot. Bonds9

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

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-naphthalen-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665786) has the molecular formula C33H30F3N5O and a molecular weight of 569.63 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-naphthalen-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-naphthalen-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665786
Molecular FormulaC33H30F3N5O
Molecular Weight569.63 g/mol
Exact Mass569.24
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-naphthalen-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccc4ccccc4c3)c2)c1
InChIInChI=1S/C33H30F3N5O/c34-33(35,36)30-18-29(41(40-30)28-10-3-5-22(15-28)19-37)32(42)39-27-9-4-8-25(17-27)31(38-20-21-11-12-21)26-14-13-23-6-1-2-7-24(23)16-26/h1-10,13-18,21,31,38H,11-12,19-20,37H2,(H,39,42)
InChIKeyQCSULFNIDZTXJZ-UHFFFAOYSA-N
XLogP6.84
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-naphthalen-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-naphthalen-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665786) is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-naphthalen-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-naphthalen-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-naphthalen-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccc4ccccc4c3)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-naphthalen-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is QCSULFNIDZTXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N5O/c34-33(35,36)30-18-29(41(40-30)28-10-3-5-22(15-28)19-37)32(42)39-27-9-4-8-25(17-27)31(38-20-21-11-12-21)26-14-13-23-6-1-2-7-24(23)16-26/h1-10,13-18,21,31,38H,11-12,19-20,37H2,(H,39,42).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-naphthalen-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-naphthalen-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 569.63 g/mol, XLogP of 6.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-naphthalen-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).