1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide

C23H20F4N4O2 — CID 162677433

IUPAC1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
SMILESO=C(NCCO)c1cccc2c1CCN2c1ccnc(Cc2cc(F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H20F4N4O2/c24-16-11-14(10-15(13-16)23(25,26)27)12-20-28-6-4-21(30-20)31-8-5-17-18(2-1-3-19(17)31)22(33)29-7-9-32/h1-4,6,10-11,13,32H,5,7-9,12H2,(H,29,33)
InChIKeyHIIXTJJPKZUGPH-UHFFFAOYSA-N
MW460.43 g/mol
LogP3.64
Rot. Bonds6

About 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide

1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide (PubChem CID 162677433) has the molecular formula C23H20F4N4O2 and a molecular weight of 460.43 g/mol. Its IUPAC name is 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
PubChem CID162677433
Molecular FormulaC23H20F4N4O2
Molecular Weight460.43 g/mol
Exact Mass460.15
IUPAC Name1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
SMILESO=C(NCCO)c1cccc2c1CCN2c1ccnc(Cc2cc(F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H20F4N4O2/c24-16-11-14(10-15(13-16)23(25,26)27)12-20-28-6-4-21(30-20)31-8-5-17-18(2-1-3-19(17)31)22(33)29-7-9-32/h1-4,6,10-11,13,32H,5,7-9,12H2,(H,29,33)
InChIKeyHIIXTJJPKZUGPH-UHFFFAOYSA-N
XLogP3.64
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Linaprazan
CID 9951066
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CID 44563037
3-(2-fluoroanilino)-2-(5-methylpyridin-2-yl)-3H-isoindol-1-one
CID 5308743
N-[3-[7-(2-hydroxyethylamino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
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5-(4-(Benzylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)indolin-2-one
CID 11502189
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea
CID 46908048
3-[8-acetamido-3-(4-fluorophenyl)imidazo[1,2-a]pyridin-6-yl]-N-(2-hydroxyethyl)benzamide
CID 46942855
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CID 51037825
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-2-ylurea
CID 67283615
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyridin-2-ylurea
CID 67284569
7-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methyl-3H-isoindol-1-one
CID 71277560
3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
CID 118732089

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide?
The IUPAC name of 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide (CID 162677433) is 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide.
What is the SMILES notation for 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide?
The canonical SMILES for 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide is O=C(NCCO)c1cccc2c1CCN2c1ccnc(Cc2cc(F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide?
The InChIKey is HIIXTJJPKZUGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O2/c24-16-11-14(10-15(13-16)23(25,26)27)12-20-28-6-4-21(30-20)31-8-5-17-18(2-1-3-19(17)31)22(33)29-7-9-32/h1-4,6,10-11,13,32H,5,7-9,12H2,(H,29,33).
What are the key properties of 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide?
1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide has a molecular weight of 460.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 162677433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).