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

C22H18F3N7O2 — CID 66763195

IUPAC4-[[(1R)-1-[3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C22H18F3N7O2/c1-11(29-20-15-7-3-6-14(19(26)33)18(15)27-10-28-20)12-4-2-5-13(8-12)30-21(34)16-9-17(32-31-16)22(23,24)25/h2-11H,1H3,(H2,26,33)(H,30,34)(H,31,32)(H,27,28,29)/t11-/m1/s1
InChIKeyHQFSVUYOFJMCQJ-LLVKDONJSA-N
MW469.43 g/mol
LogP3.90
Rot. Bonds6

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

4-[[(1R)-1-[3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (PubChem CID 66763195) has the molecular formula C22H18F3N7O2 and a molecular weight of 469.43 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-[3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
PubChem CID66763195
Molecular FormulaC22H18F3N7O2
Molecular Weight469.43 g/mol
Exact Mass469.15
IUPAC Name4-[[(1R)-1-[3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C22H18F3N7O2/c1-11(29-20-15-7-3-6-14(19(26)33)18(15)27-10-28-20)12-4-2-5-13(8-12)30-21(34)16-9-17(32-31-16)22(23,24)25/h2-11H,1H3,(H2,26,33)(H,30,34)(H,31,32)(H,27,28,29)/t11-/m1/s1
InChIKeyHQFSVUYOFJMCQJ-LLVKDONJSA-N
XLogP3.90
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(1R)-1-[3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (CID 66763195) is 4-[[(1R)-1-[3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-[3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(1R)-1-[3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C(F)(F)F)[nH]n2)c1.
What is the InChIKey of 4-[[(1R)-1-[3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is HQFSVUYOFJMCQJ-LLVKDONJSA-N. The full InChI is InChI=1S/C22H18F3N7O2/c1-11(29-20-15-7-3-6-14(19(26)33)18(15)27-10-28-20)12-4-2-5-13(8-12)30-21(34)16-9-17(32-31-16)22(23,24)25/h2-11H,1H3,(H2,26,33)(H,30,34)(H,31,32)(H,27,28,29)/t11-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
4-[[(1R)-1-[3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 469.43 g/mol, XLogP of 3.90, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).