1-[3-(aminomethyl)phenyl]-N-[3-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H26F4N6O — CID 126665497

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc([C@H](NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2F)c1
InChIInChI=1S/C30H26F4N6O/c31-27-23(28(37-17-18-10-11-18)21-6-1-4-19(12-21)15-35)8-3-9-24(27)38-29(41)25-14-26(30(32,33)34)39-40(25)22-7-2-5-20(13-22)16-36/h1-9,12-14,18,28,37H,10-11,16-17,36H2,(H,38,41)/t28-/m0/s1
InChIKeyQIMXHKUTSLCDIL-NDEPHWFRSA-N
MW562.57 g/mol
LogP5.70
Rot. Bonds9

About 1-[3-(aminomethyl)phenyl]-N-[3-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665497) has the molecular formula C30H26F4N6O and a molecular weight of 562.57 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665497
Molecular FormulaC30H26F4N6O
Molecular Weight562.57 g/mol
Exact Mass562.21
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc([C@H](NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2F)c1
InChIInChI=1S/C30H26F4N6O/c31-27-23(28(37-17-18-10-11-18)21-6-1-4-19(12-21)15-35)8-3-9-24(27)38-29(41)25-14-26(30(32,33)34)39-40(25)22-7-2-5-20(13-22)16-36/h1-9,12-14,18,28,37H,10-11,16-17,36H2,(H,38,41)/t28-/m0/s1
InChIKeyQIMXHKUTSLCDIL-NDEPHWFRSA-N
XLogP5.70
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 55.70
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-[3-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665497) is 1-[3-(aminomethyl)phenyl]-N-[3-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is N#Cc1cccc([C@H](NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2F)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is QIMXHKUTSLCDIL-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H26F4N6O/c31-27-23(28(37-17-18-10-11-18)21-6-1-4-19(12-21)15-35)8-3-9-24(27)38-29(41)25-14-26(30(32,33)34)39-40(25)22-7-2-5-20(13-22)16-36/h1-9,12-14,18,28,37H,10-11,16-17,36H2,(H,38,41)/t28-/m0/s1.
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 562.57 g/mol, XLogP of 5.70, 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-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).