1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C26H25F3N6OS — CID 118355975

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3nccs3)c2)c1
InChIInChI=1S/C26H25F3N6OS/c27-26(28,29)22-13-21(35(34-22)20-6-1-3-17(11-20)14-30)24(36)33-19-5-2-4-18(12-19)23(25-31-9-10-37-25)32-15-16-7-8-16/h1-6,9-13,16,23,32H,7-8,14-15,30H2,(H,33,36)
InChIKeyBPCHTFOGBGFGRD-UHFFFAOYSA-N
MW526.59 g/mol
LogP5.15
Rot. Bonds9

About 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355975) has the molecular formula C26H25F3N6OS and a molecular weight of 526.59 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355975
Molecular FormulaC26H25F3N6OS
Molecular Weight526.59 g/mol
Exact Mass526.18
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3nccs3)c2)c1
InChIInChI=1S/C26H25F3N6OS/c27-26(28,29)22-13-21(35(34-22)20-6-1-3-17(11-20)14-30)24(36)33-19-5-2-4-18(12-19)23(25-31-9-10-37-25)32-15-16-7-8-16/h1-6,9-13,16,23,32H,7-8,14-15,30H2,(H,33,36)
InChIKeyBPCHTFOGBGFGRD-UHFFFAOYSA-N
XLogP5.15
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355975) is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3nccs3)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is BPCHTFOGBGFGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6OS/c27-26(28,29)22-13-21(35(34-22)20-6-1-3-17(11-20)14-30)24(36)33-19-5-2-4-18(12-19)23(25-31-9-10-37-25)32-15-16-7-8-16/h1-6,9-13,16,23,32H,7-8,14-15,30H2,(H,33,36).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 526.59 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).