2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide

C25H19F3N6O2 — CID 11950697

IUPAC2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1)NCC(F)(F)F
InChIInChI=1S/C25H19F3N6O2/c26-25(27,28)14-29-22(35)13-36-18-5-3-4-15(11-18)23-32-21-7-2-1-6-19(21)24(33-23)31-17-8-9-20-16(10-17)12-30-34-20/h1-12H,13-14H2,(H,29,35)(H,30,34)(H,31,32,33)
InChIKeyDRAIYBWXGHOGHP-UHFFFAOYSA-N
MW492.46 g/mol
LogP4.97
Rot. Bonds7

About 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide

2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 11950697) has the molecular formula C25H19F3N6O2 and a molecular weight of 492.46 g/mol. Its IUPAC name is 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID11950697
Molecular FormulaC25H19F3N6O2
Molecular Weight492.46 g/mol
Exact Mass492.15
IUPAC Name2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1)NCC(F)(F)F
InChIInChI=1S/C25H19F3N6O2/c26-25(27,28)14-29-22(35)13-36-18-5-3-4-15(11-18)23-32-21-7-2-1-6-19(21)24(33-23)31-17-8-9-20-16(10-17)12-30-34-20/h1-12H,13-14H2,(H,29,35)(H,30,34)(H,31,32,33)
InChIKeyDRAIYBWXGHOGHP-UHFFFAOYSA-N
XLogP4.97
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-(4-(1H-Indazol-5-ylamino)-2-quinazolinyl)phenoxy)-N-(1-methylethyl)acetamide
CID 11950170
Belumosudil Mesylate
CID 146025939
(R)-N,N-dimethyl-2-(4-(1-(pyridin-2-ylmethyl)-1H-indazol-5-ylamino)quinazolin-5-yloxy)propanamide
CID 16116961
(S)-N,N-dimethyl-2-(4-(1-(pyridin-2-ylmethyl)-1H-indazol-5-ylamino)quinazolin-5-yloxy)propanamide
CID 16116962
(R)-N-methyl-2-(4-(1-(pyridin-2-ylmethyl)-1H-indazol-5-ylamino)quinazolin-5-yloxy)propanamide
CID 16116963
N,N-dimethyl-2-[(4-{[1-(pyridin-2-ylmethyl)-1H-indazol-5-yl]amino}quinazolin-5-yl)oxy]acetamide
CID 16117089
5-(2-morpholin-4-yl-2-oxoethoxy)-N-[1-(pyridin-2-ylmethyl)-1H-indazol-5-yl]quinazolin-4-amine
CID 16117218
(R)-2-(4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)quinazolin-5-yloxy)-N,N-dimethylpropanamide
CID 16117348
(S)-2-(4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)quinazolin-5-yloxy)-N,N-dimethylpropanamide
CID 16117483
(R)-2-(4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)quinazolin-5-yloxy)-N-methylpropanamide
CID 16118035
(R)-2-(4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)quinazolin-5-yloxy)-1-morpholinopropan-1-one
CID 16118179
N-(3-(4-(1H-Indazol-5-ylamino)-6-(2-(pyrrolidin-1-yl)ethoxy)quinazolin-2-yl)phenyl)butyramide
CID 25012088

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide (CID 11950697) is 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide is O=C(COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1)NCC(F)(F)F.
What is the InChIKey of 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is DRAIYBWXGHOGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O2/c26-25(27,28)14-29-22(35)13-36-18-5-3-4-15(11-18)23-32-21-7-2-1-6-19(21)24(33-23)31-17-8-9-20-16(10-17)12-30-34-20/h1-12H,13-14H2,(H,29,35)(H,30,34)(H,31,32,33).
What are the key properties of 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 492.46 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 11950697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).