(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

C21H17F3N6O — CID 167449039

IUPAC(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
SMILESO=C(c1cnc2c(ccn2-c2ccc(F)c(-c3ncn[nH]3)c2)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C21H17F3N6O/c22-17-2-1-15(10-16(17)18-26-12-27-28-18)30-6-3-13-9-14(11-25-19(13)30)20(31)29-7-4-21(23,24)5-8-29/h1-3,6,9-12H,4-5,7-8H2,(H,26,27,28)
InChIKeyGAVRGZMRVTZXGN-UHFFFAOYSA-N
MW426.40 g/mol
LogP3.82
Rot. Bonds3

About (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

(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 (PubChem CID 167449039) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167449039
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name(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
SMILESO=C(c1cnc2c(ccn2-c2ccc(F)c(-c3ncn[nH]3)c2)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C21H17F3N6O/c22-17-2-1-15(10-16(17)18-26-12-27-28-18)30-6-3-13-9-14(11-25-19(13)30)20(31)29-7-4-21(23,24)5-8-29/h1-3,6,9-12H,4-5,7-8H2,(H,26,27,28)
InChIKeyGAVRGZMRVTZXGN-UHFFFAOYSA-N
XLogP3.82
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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-[5-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167448875
[1-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone
CID 167448809
(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-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167448830
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-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;ethane
CID 156811391
(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
azepan-1-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167448880
(4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 164780337
[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
CID 166667347

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1cnc2c(ccn2-c2ccc(F)c(-c3ncn[nH]3)c2)c1)N1CCC(F)(F)CC1.
What is the InChIKey of (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?
The InChIKey is GAVRGZMRVTZXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O/c22-17-2-1-15(10-16(17)18-26-12-27-28-18)30-6-3-13-9-14(11-25-19(13)30)20(31)29-7-4-21(23,24)5-8-29/h1-3,6,9-12H,4-5,7-8H2,(H,26,27,28).
What are the key properties of (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?
(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 has a molecular weight of 426.40 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167449039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).