[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone

C25H20ClF3N8O — CID 156783118

IUPAC[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
SMILESCC1(C)CN(C(=O)c2ccnc(C(F)(F)F)c2)Cc2c(-c3[nH]c4ncccc4c3Cl)c3c(N)ncnc3n21
InChIInChI=1S/C25H20ClF3N8O/c1-24(2)10-36(23(38)12-5-7-31-15(8-12)25(27,28)29)9-14-16(17-20(30)33-11-34-22(17)37(14)24)19-18(26)13-4-3-6-32-21(13)35-19/h3-8,11H,9-10H2,1-2H3,(H,32,35)(H2,30,33,34)
InChIKeyXTTGPGRAYRCEGV-UHFFFAOYSA-N
MW540.94 g/mol
LogP5.02
Rot. Bonds2

About [6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone

[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone (PubChem CID 156783118) has the molecular formula C25H20ClF3N8O and a molecular weight of 540.94 g/mol. Its IUPAC name is [6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
PubChem CID156783118
Molecular FormulaC25H20ClF3N8O
Molecular Weight540.94 g/mol
Exact Mass540.14
IUPAC Name[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
SMILESCC1(C)CN(C(=O)c2ccnc(C(F)(F)F)c2)Cc2c(-c3[nH]c4ncccc4c3Cl)c3c(N)ncnc3n21
InChIInChI=1S/C25H20ClF3N8O/c1-24(2)10-36(23(38)12-5-7-31-15(8-12)25(27,28)29)9-14-16(17-20(30)33-11-34-22(17)37(14)24)19-18(26)13-4-3-6-32-21(13)35-19/h3-8,11H,9-10H2,1-2H3,(H,32,35)(H2,30,33,34)
InChIKeyXTTGPGRAYRCEGV-UHFFFAOYSA-N
XLogP5.02
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.94
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone with MolForge

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Related Compounds

N-((4-Amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl)methyl)-4-chlorobenzamide
CID 45141621
[6-[[5-Fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
CID 166625848
(4-Ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 166626093
[6-[[4-(1-Butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 166626245
[6-[[4-(1-Butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
CID 166626363
[6-[[4-(1-Ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 166627359
[6-[[5-Fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 166627385
(4-Ethylpiperazin-1-yl)-[6-[[4-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 166628367
[6-[[5-Fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 166629460
(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 166630036
[6-[[5-Fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
CID 166630396
(4-Ethylpiperazin-1-yl)-[6-[[4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 166630826

Frequently Asked Questions

What is the IUPAC name of [6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone?
The IUPAC name of [6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone (CID 156783118) is [6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone.
What is the SMILES notation for [6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone?
The canonical SMILES for [6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone is CC1(C)CN(C(=O)c2ccnc(C(F)(F)F)c2)Cc2c(-c3[nH]c4ncccc4c3Cl)c3c(N)ncnc3n21.
What is the InChIKey of [6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone?
The InChIKey is XTTGPGRAYRCEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N8O/c1-24(2)10-36(23(38)12-5-7-31-15(8-12)25(27,28)29)9-14-16(17-20(30)33-11-34-22(17)37(14)24)19-18(26)13-4-3-6-32-21(13)35-19/h3-8,11H,9-10H2,1-2H3,(H,32,35)(H2,30,33,34).
What are the key properties of [6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone?
[6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone has a molecular weight of 540.94 g/mol, XLogP of 5.02, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-8-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-13,13-dimethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone is sourced from PubChem (CID 156783118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).