4-[[4-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide

C21H16F3N7O2 — CID 66763697

IUPAC4-[[4-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3ccc(NC(=O)c4cc(C(F)(F)F)[nH]n4)cc3)ncnc12
InChIInChI=1S/C21H16F3N7O2/c22-21(23,24)16-8-15(30-31-16)20(33)29-12-6-4-11(5-7-12)9-26-19-14-3-1-2-13(18(25)32)17(14)27-10-28-19/h1-8,10H,9H2,(H2,25,32)(H,29,33)(H,30,31)(H,26,27,28)
InChIKeySNBMLCRFYZAAAX-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.34
Rot. Bonds6

About 4-[[4-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[4-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66763697) has the molecular formula C21H16F3N7O2 and a molecular weight of 455.40 g/mol. Its IUPAC name is 4-[[4-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[4-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66763697
Molecular FormulaC21H16F3N7O2
Molecular Weight455.40 g/mol
Exact Mass455.13
IUPAC Name4-[[4-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3ccc(NC(=O)c4cc(C(F)(F)F)[nH]n4)cc3)ncnc12
InChIInChI=1S/C21H16F3N7O2/c22-21(23,24)16-8-15(30-31-16)20(33)29-12-6-4-11(5-7-12)9-26-19-14-3-1-2-13(18(25)32)17(14)27-10-28-19/h1-8,10H,9H2,(H2,25,32)(H,29,33)(H,30,31)(H,26,27,28)
InChIKeySNBMLCRFYZAAAX-UHFFFAOYSA-N
XLogP3.34
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[4-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66763697) is 4-[[4-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[4-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[4-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3ccc(NC(=O)c4cc(C(F)(F)F)[nH]n4)cc3)ncnc12.
What is the InChIKey of 4-[[4-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is SNBMLCRFYZAAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7O2/c22-21(23,24)16-8-15(30-31-16)20(33)29-12-6-4-11(5-7-12)9-26-19-14-3-1-2-13(18(25)32)17(14)27-10-28-19/h1-8,10H,9H2,(H2,25,32)(H,29,33)(H,30,31)(H,26,27,28).
What are the key properties of 4-[[4-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[4-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 455.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).