(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

C22H20F2N6O — CID 167448830

IUPAC(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
SMILESCc1ccc(-c2ncn[nH]2)cc1-n1ccc2cc(C(=O)N3CCC(F)(F)CC3)cnc21
InChIInChI=1S/C22H20F2N6O/c1-14-2-3-15(19-26-13-27-28-19)11-18(14)30-7-4-16-10-17(12-25-20(16)30)21(31)29-8-5-22(23,24)6-9-29/h2-4,7,10-13H,5-6,8-9H2,1H3,(H,26,27,28)
InChIKeyCPWVHGXGQXWRRP-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.99
Rot. Bonds3

About (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

(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 (PubChem CID 167448830) has the molecular formula C22H20F2N6O and a molecular weight of 422.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167448830
Molecular FormulaC22H20F2N6O
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name(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
SMILESCc1ccc(-c2ncn[nH]2)cc1-n1ccc2cc(C(=O)N3CCC(F)(F)CC3)cnc21
InChIInChI=1S/C22H20F2N6O/c1-14-2-3-15(19-26-13-27-28-19)11-18(14)30-7-4-16-10-17(12-25-20(16)30)21(31)29-8-5-22(23,24)6-9-29/h2-4,7,10-13H,5-6,8-9H2,1H3,(H,26,27,28)
InChIKeyCPWVHGXGQXWRRP-UHFFFAOYSA-N
XLogP3.99
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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-[4-fluoro-3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167449039
(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
(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-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;ethane
CID 156811391
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
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-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone
CID 167448809
(4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 164780337
(4,4-difluoropiperidin-1-yl)-[3-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]methanone
CID 167448515

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(-c2ncn[nH]2)cc1-n1ccc2cc(C(=O)N3CCC(F)(F)CC3)cnc21.
What is the InChIKey of (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?
The InChIKey is CPWVHGXGQXWRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O/c1-14-2-3-15(19-26-13-27-28-19)11-18(14)30-7-4-16-10-17(12-25-20(16)30)21(31)29-8-5-22(23,24)6-9-29/h2-4,7,10-13H,5-6,8-9H2,1H3,(H,26,27,28).
What are the key properties of (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?
(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 has a molecular weight of 422.44 g/mol, XLogP of 3.99, 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-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone is sourced from PubChem (CID 167448830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).