[1-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone

C20H17FN6OS — CID 167448809

IUPAC[1-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cnc2c(ccn2-c2ccc(-c3ncn[nH]3)c(F)c2)c1)N1CCSCC1
InChIInChI=1S/C20H17FN6OS/c21-17-10-15(1-2-16(17)18-23-12-24-25-18)27-4-3-13-9-14(11-22-19(13)27)20(28)26-5-7-29-8-6-26/h1-4,9-12H,5-8H2,(H,23,24,25)
InChIKeyHPICVSMSLUOLOX-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.14
Rot. Bonds3

About [1-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone

[1-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone (PubChem CID 167448809) has the molecular formula C20H17FN6OS and a molecular weight of 408.46 g/mol. Its IUPAC name is [1-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone
PubChem CID167448809
Molecular FormulaC20H17FN6OS
Molecular Weight408.46 g/mol
Exact Mass408.12
IUPAC Name[1-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cnc2c(ccn2-c2ccc(-c3ncn[nH]3)c(F)c2)c1)N1CCSCC1
InChIInChI=1S/C20H17FN6OS/c21-17-10-15(1-2-16(17)18-23-12-24-25-18)27-4-3-13-9-14(11-22-19(13)27)20(28)26-5-7-29-8-6-26/h1-4,9-12H,5-8H2,(H,23,24,25)
InChIKeyHPICVSMSLUOLOX-UHFFFAOYSA-N
XLogP3.14
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4,4-difluoropiperidin-1-yl)-[1-[4-fluoro-3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167449039
azepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167448880
(1,1-dioxo-1,4-thiazinan-4-yl)-[1-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167448842
(4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 156810954
6-azaspiro[2.5]octan-6-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167449033
(4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167448875
(4-fluoro-4-methylpiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 164986495
(4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 156810824
(4,4-difluoropiperidin-1-yl)-[1-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167448830
piperidin-1-yl-(1-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-5-yl)methanone
CID 156810735
(1-phenylpyrrolo[2,3-b]pyridin-5-yl)-piperidin-1-ylmethanone
CID 164780325
4-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
CID 167082153

Frequently Asked Questions

What is the IUPAC name of [1-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [1-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone (CID 167448809) is [1-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [1-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [1-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone is O=C(c1cnc2c(ccn2-c2ccc(-c3ncn[nH]3)c(F)c2)c1)N1CCSCC1.
What is the InChIKey of [1-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is HPICVSMSLUOLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6OS/c21-17-10-15(1-2-16(17)18-23-12-24-25-18)27-4-3-13-9-14(11-22-19(13)27)20(28)26-5-7-29-8-6-26/h1-4,9-12H,5-8H2,(H,23,24,25).
What are the key properties of [1-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone?
[1-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 408.46 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 167448809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).