[2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-[3-ethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]carbamate

C22H17F4N5O2 — CID 71134161

IUPAC[2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-[3-ethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]carbamate
SMILESCCc1cn(NC(=O)Oc2cnc(-c3cccc(F)c3)nc2C)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C22H17F4N5O2/c1-3-13-11-31(16-7-8-18(22(24,25)26)29-19(13)16)30-21(32)33-17-10-27-20(28-12(17)2)14-5-4-6-15(23)9-14/h4-11H,3H2,1-2H3,(H,30,32)
InChIKeyBRLQARPQPMYXFJ-UHFFFAOYSA-N
MW459.40 g/mol
LogP5.26
Rot. Bonds4

About [2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-[3-ethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]carbamate

[2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-[3-ethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]carbamate (PubChem CID 71134161) has the molecular formula C22H17F4N5O2 and a molecular weight of 459.40 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-[3-ethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]carbamate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-[3-ethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]carbamate
PubChem CID71134161
Molecular FormulaC22H17F4N5O2
Molecular Weight459.40 g/mol
Exact Mass459.13
IUPAC Name[2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-[3-ethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]carbamate
SMILESCCc1cn(NC(=O)Oc2cnc(-c3cccc(F)c3)nc2C)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C22H17F4N5O2/c1-3-13-11-31(16-7-8-18(22(24,25)26)29-19(13)16)30-21(32)33-17-10-27-20(28-12(17)2)14-5-4-6-15(23)9-14/h4-11H,3H2,1-2H3,(H,30,32)
InChIKeyBRLQARPQPMYXFJ-UHFFFAOYSA-N
XLogP5.26
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-[3-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate
CID 71134327
[2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-(5-cyanoindol-1-yl)carbamate
CID 71134102
[2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-(7-fluoro-3-methylindol-1-yl)carbamate
CID 71134305
[2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-[5-fluoro-3-(2-morpholin-4-ylethylsulfamoyl)indol-1-yl]carbamate
CID 71134174
N-[5-fluoro-3-(2-hydroxy-2-methylpropyl)indol-1-yl]-2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxamide
CID 25099693
5-fluoro-1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]indole-3-sulfonic acid
CID 86639366
[2-(3-fluorophenyl)pyrimidin-5-yl] N-(5-methylsulfonylindol-1-yl)carbamate
CID 71134196
[2-pyridin-2-yl-4-(trifluoromethyl)pyrimidin-5-yl] N-(5-fluoro-3-methylindol-1-yl)carbamate
CID 71134324
(4-methyl-2-pyridin-2-ylpyrimidin-5-yl) N-(5-methoxy-3-methylpyrrolo[3,2-b]pyridin-1-yl)carbamate
CID 71134126
[4-methyl-2-(1,3-thiazol-2-yl)pyrimidin-5-yl] N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-1-yl]carbamate
CID 71134262
N-(5-fluoro-2-methylindol-1-yl)-2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxamide
CID 25099473
N-[3-ethyl-5-(trifluoromethoxy)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide
CID 59200000

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-[3-ethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]carbamate?
The IUPAC name of [2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-[3-ethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]carbamate (CID 71134161) is [2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-[3-ethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]carbamate.
What is the SMILES notation for [2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-[3-ethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]carbamate?
The canonical SMILES for [2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-[3-ethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]carbamate is CCc1cn(NC(=O)Oc2cnc(-c3cccc(F)c3)nc2C)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of [2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-[3-ethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]carbamate?
The InChIKey is BRLQARPQPMYXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O2/c1-3-13-11-31(16-7-8-18(22(24,25)26)29-19(13)16)30-21(32)33-17-10-27-20(28-12(17)2)14-5-4-6-15(23)9-14/h4-11H,3H2,1-2H3,(H,30,32).
What are the key properties of [2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-[3-ethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]carbamate?
[2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-[3-ethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]carbamate has a molecular weight of 459.40 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-4-methylpyrimidin-5-yl] N-[3-ethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]carbamate is sourced from PubChem (CID 71134161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).