N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

C29H31F3N6O2 — CID 137352603

IUPACN-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(O)CC3)nc12
InChIInChI=1S/C29H31F3N6O2/c1-3-18-13-19(14-20-16-33-28(36-27(18)20)34-22-7-9-23(39)10-8-22)24-15-25(37-38(24)2)35-26(40)12-17-5-4-6-21(11-17)29(30,31)32/h4-6,11,13-16,22-23,39H,3,7-10,12H2,1-2H3,(H,33,34,36)(H,35,37,40)
InChIKeyYUZUJMYCJIVZRS-UHFFFAOYSA-N
MW552.60 g/mol
LogP5.51
Rot. Bonds7

About N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 137352603) has the molecular formula C29H31F3N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID137352603
Molecular FormulaC29H31F3N6O2
Molecular Weight552.60 g/mol
Exact Mass552.25
IUPAC NameN-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(O)CC3)nc12
InChIInChI=1S/C29H31F3N6O2/c1-3-18-13-19(14-20-16-33-28(36-27(18)20)34-22-7-9-23(39)10-8-22)24-15-25(37-38(24)2)35-26(40)12-17-5-4-6-21(11-17)29(30,31)32/h4-6,11,13-16,22-23,39H,3,7-10,12H2,1-2H3,(H,33,34,36)(H,35,37,40)
InChIKeyYUZUJMYCJIVZRS-UHFFFAOYSA-N
XLogP5.51
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 137352603) is N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is CCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(O)CC3)nc12.
What is the InChIKey of N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YUZUJMYCJIVZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2/c1-3-18-13-19(14-20-16-33-28(36-27(18)20)34-22-7-9-23(39)10-8-22)24-15-25(37-38(24)2)35-26(40)12-17-5-4-6-21(11-17)29(30,31)32/h4-6,11,13-16,22-23,39H,3,7-10,12H2,1-2H3,(H,33,34,36)(H,35,37,40).
What are the key properties of N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 552.60 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 137352603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).