[4-[2-(methylcarbamoyl)anilino]-2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite

C25H22F4N6O2S — CID 144535238

IUPAC[4-[2-(methylcarbamoyl)anilino]-2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
SMILESCNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2c1cc(-c1ccc(N3CCOCC3)nc1)n2SF
InChIInChI=1S/C25H22F4N6O2S/c1-30-24(36)16-4-2-3-5-19(16)33-22-17-12-20(35(38-29)23(17)32-14-18(22)25(26,27)28)15-6-7-21(31-13-15)34-8-10-37-11-9-34/h2-7,12-14H,8-11H2,1H3,(H,30,36)(H,32,33)
InChIKeyOHEDHNAGLRIXCC-UHFFFAOYSA-N
MW546.55 g/mol
LogP5.44
Rot. Bonds6

About [4-[2-(methylcarbamoyl)anilino]-2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite

[4-[2-(methylcarbamoyl)anilino]-2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite (PubChem CID 144535238) has the molecular formula C25H22F4N6O2S and a molecular weight of 546.55 g/mol. Its IUPAC name is [4-[2-(methylcarbamoyl)anilino]-2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[4-[2-(methylcarbamoyl)anilino]-2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
PubChem CID144535238
Molecular FormulaC25H22F4N6O2S
Molecular Weight546.55 g/mol
Exact Mass546.15
IUPAC Name[4-[2-(methylcarbamoyl)anilino]-2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
SMILESCNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2c1cc(-c1ccc(N3CCOCC3)nc1)n2SF
InChIInChI=1S/C25H22F4N6O2S/c1-30-24(36)16-4-2-3-5-19(16)33-22-17-12-20(35(38-29)23(17)32-14-18(22)25(26,27)28)15-6-7-21(31-13-15)34-8-10-37-11-9-34/h2-7,12-14H,8-11H2,1H3,(H,30,36)(H,32,33)
InChIKeyOHEDHNAGLRIXCC-UHFFFAOYSA-N
XLogP5.44
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[2-(methylcarbamoyl)anilino]-2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite with MolForge

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Related Compounds

N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide
CID 44599690
N-[2-(Dimethylamino)ethyl]-4-({[4-(7-ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl}amino)benzamide
CID 44600010
1-[4-(7-Ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(piperazin-1-ylcarbonyl)phenyl]urea
CID 44600166
N-[2-(Dimethylamino)ethyl]-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide
CID 44600649
US9718828, Example, 575
CID 71226944
US9718828, Example, 551
CID 71235465
2-(2,6-Difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118341329
2-(2,6-Difluorophenyl)-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118341389
4-[6-[[2-(2,6-Difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]morpholin-3-one
CID 118341405
4-[8-amino-3-[(2R,5S)-4-(cyclopropanecarbonyl)-5-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 121455095
US10774086, Example 25
CID 134551606
4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 145962765

Frequently Asked Questions

What is the IUPAC name of [4-[2-(methylcarbamoyl)anilino]-2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The IUPAC name of [4-[2-(methylcarbamoyl)anilino]-2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite (CID 144535238) is [4-[2-(methylcarbamoyl)anilino]-2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite.
What is the SMILES notation for [4-[2-(methylcarbamoyl)anilino]-2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The canonical SMILES for [4-[2-(methylcarbamoyl)anilino]-2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite is CNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2c1cc(-c1ccc(N3CCOCC3)nc1)n2SF.
What is the InChIKey of [4-[2-(methylcarbamoyl)anilino]-2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The InChIKey is OHEDHNAGLRIXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N6O2S/c1-30-24(36)16-4-2-3-5-19(16)33-22-17-12-20(35(38-29)23(17)32-14-18(22)25(26,27)28)15-6-7-21(31-13-15)34-8-10-37-11-9-34/h2-7,12-14H,8-11H2,1H3,(H,30,36)(H,32,33).
What are the key properties of [4-[2-(methylcarbamoyl)anilino]-2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
[4-[2-(methylcarbamoyl)anilino]-2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite has a molecular weight of 546.55 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(methylcarbamoyl)anilino]-2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite is sourced from PubChem (CID 144535238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).