N-[4-[4-(aminomethyl)pyrazol-1-yl]-3-methylphenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C25H20F3N7O — CID 134609795

IUPACN-[4-[4-(aminomethyl)pyrazol-1-yl]-3-methylphenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)ccc1-n1cc(CN)cn1
InChIInChI=1S/C25H20F3N7O/c1-15-10-17(7-8-21(15)34-14-16(11-29)12-31-34)33-24(36)19-13-32-35(23(19)25(26,27)28)22-6-2-5-20-18(22)4-3-9-30-20/h2-10,12-14H,11,29H2,1H3,(H,33,36)
InChIKeyREAQTGPHEKMOLU-UHFFFAOYSA-N
MW491.48 g/mol
LogP4.64
Rot. Bonds5

About N-[4-[4-(aminomethyl)pyrazol-1-yl]-3-methylphenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-[4-(aminomethyl)pyrazol-1-yl]-3-methylphenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609795) has the molecular formula C25H20F3N7O and a molecular weight of 491.48 g/mol. Its IUPAC name is N-[4-[4-(aminomethyl)pyrazol-1-yl]-3-methylphenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(aminomethyl)pyrazol-1-yl]-3-methylphenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609795
Molecular FormulaC25H20F3N7O
Molecular Weight491.48 g/mol
Exact Mass491.17
IUPAC NameN-[4-[4-(aminomethyl)pyrazol-1-yl]-3-methylphenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)ccc1-n1cc(CN)cn1
InChIInChI=1S/C25H20F3N7O/c1-15-10-17(7-8-21(15)34-14-16(11-29)12-31-34)33-24(36)19-13-32-35(23(19)25(26,27)28)22-6-2-5-20-18(22)4-3-9-30-20/h2-10,12-14H,11,29H2,1H3,(H,33,36)
InChIKeyREAQTGPHEKMOLU-UHFFFAOYSA-N
XLogP4.64
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(aminomethyl)pyrazol-1-yl]-3-methylphenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-[4-(aminomethyl)pyrazol-1-yl]-3-methylphenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609795) is N-[4-[4-(aminomethyl)pyrazol-1-yl]-3-methylphenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[4-(aminomethyl)pyrazol-1-yl]-3-methylphenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-[4-(aminomethyl)pyrazol-1-yl]-3-methylphenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)ccc1-n1cc(CN)cn1.
What is the InChIKey of N-[4-[4-(aminomethyl)pyrazol-1-yl]-3-methylphenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is REAQTGPHEKMOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O/c1-15-10-17(7-8-21(15)34-14-16(11-29)12-31-34)33-24(36)19-13-32-35(23(19)25(26,27)28)22-6-2-5-20-18(22)4-3-9-30-20/h2-10,12-14H,11,29H2,1H3,(H,33,36).
What are the key properties of N-[4-[4-(aminomethyl)pyrazol-1-yl]-3-methylphenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-[4-(aminomethyl)pyrazol-1-yl]-3-methylphenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 491.48 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(aminomethyl)pyrazol-1-yl]-3-methylphenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).