N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C25H24F4N6O — CID 86290528

IUPACN-[[4-(aminomethyl)-3-fluorophenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc(CN)c(F)c4)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C25H24F4N6O/c1-16-10-32-34(12-16)13-17-2-4-18(5-3-17)14-35-15-21(23(33-35)25(27,28)29)24(36)31-11-19-6-7-20(9-30)22(26)8-19/h2-8,10,12,15H,9,11,13-14,30H2,1H3,(H,31,36)
InChIKeyKVZULUTYGQJNAW-UHFFFAOYSA-N
MW500.50 g/mol
LogP4.03
Rot. Bonds8

About N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86290528) has the molecular formula C25H24F4N6O and a molecular weight of 500.50 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-3-fluorophenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86290528
Molecular FormulaC25H24F4N6O
Molecular Weight500.50 g/mol
Exact Mass500.19
IUPAC NameN-[[4-(aminomethyl)-3-fluorophenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc(CN)c(F)c4)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C25H24F4N6O/c1-16-10-32-34(12-16)13-17-2-4-18(5-3-17)14-35-15-21(23(33-35)25(27,28)29)24(36)31-11-19-6-7-20(9-30)22(26)8-19/h2-8,10,12,15H,9,11,13-14,30H2,1H3,(H,31,36)
InChIKeyKVZULUTYGQJNAW-UHFFFAOYSA-N
XLogP4.03
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86290528) is N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc(CN)c(F)c4)c(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is KVZULUTYGQJNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N6O/c1-16-10-32-34(12-16)13-17-2-4-18(5-3-17)14-35-15-21(23(33-35)25(27,28)29)24(36)31-11-19-6-7-20(9-30)22(26)8-19/h2-8,10,12,15H,9,11,13-14,30H2,1H3,(H,31,36).
What are the key properties of N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 500.50 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-3-fluorophenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86290528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).