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

C24H22F3N7O2 — CID 66763754

IUPAC4-[1-[3-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide
SMILESCCn1nc(C(F)(F)F)cc1C(=O)Nc1cccc(C(C)Nc2ncnc3c(C(N)=O)cccc23)c1
InChIInChI=1S/C24H22F3N7O2/c1-3-34-18(11-19(33-34)24(25,26)27)23(36)32-15-7-4-6-14(10-15)13(2)31-22-17-9-5-8-16(21(28)35)20(17)29-12-30-22/h4-13H,3H2,1-2H3,(H2,28,35)(H,32,36)(H,29,30,31)
InChIKeyKXICNNJQUUCJQT-UHFFFAOYSA-N
MW497.48 g/mol
LogP4.39
Rot. Bonds7

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

4-[1-[3-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide (PubChem CID 66763754) has the molecular formula C24H22F3N7O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is 4-[1-[3-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[1-[3-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide
PubChem CID66763754
Molecular FormulaC24H22F3N7O2
Molecular Weight497.48 g/mol
Exact Mass497.18
IUPAC Name4-[1-[3-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide
SMILESCCn1nc(C(F)(F)F)cc1C(=O)Nc1cccc(C(C)Nc2ncnc3c(C(N)=O)cccc23)c1
InChIInChI=1S/C24H22F3N7O2/c1-3-34-18(11-19(33-34)24(25,26)27)23(36)32-15-7-4-6-14(10-15)13(2)31-22-17-9-5-8-16(21(28)35)20(17)29-12-30-22/h4-13H,3H2,1-2H3,(H2,28,35)(H,32,36)(H,29,30,31)
InChIKeyKXICNNJQUUCJQT-UHFFFAOYSA-N
XLogP4.39
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[1-[3-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide (CID 66763754) is 4-[1-[3-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[1-[3-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[1-[3-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide is CCn1nc(C(F)(F)F)cc1C(=O)Nc1cccc(C(C)Nc2ncnc3c(C(N)=O)cccc23)c1.
What is the InChIKey of 4-[1-[3-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide?
The InChIKey is KXICNNJQUUCJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O2/c1-3-34-18(11-19(33-34)24(25,26)27)23(36)32-15-7-4-6-14(10-15)13(2)31-22-17-9-5-8-16(21(28)35)20(17)29-12-30-22/h4-13H,3H2,1-2H3,(H2,28,35)(H,32,36)(H,29,30,31).
What are the key properties of 4-[1-[3-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide?
4-[1-[3-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide has a molecular weight of 497.48 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).