[3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone

C21H18ClF2N3O3 — CID 165003705

IUPAC[3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cnc3c(c2)c(Cl)cn3-c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C21H18ClF2N3O3/c1-12-4-6-26(7-5-12)20(28)13-8-15-16(22)11-27(19(15)25-10-13)14-2-3-17-18(9-14)30-21(23,24)29-17/h2-3,8-12H,4-7H2,1H3
InChIKeyVEOPSRAFBYZIBH-UHFFFAOYSA-N
MW433.84 g/mol
LogP4.87
Rot. Bonds2

About [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone

[3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 165003705) has the molecular formula C21H18ClF2N3O3 and a molecular weight of 433.84 g/mol. Its IUPAC name is [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID165003705
Molecular FormulaC21H18ClF2N3O3
Molecular Weight433.84 g/mol
Exact Mass433.10
IUPAC Name[3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cnc3c(c2)c(Cl)cn3-c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C21H18ClF2N3O3/c1-12-4-6-26(7-5-12)20(28)13-8-15-16(22)11-27(19(15)25-10-13)14-2-3-17-18(9-14)30-21(23,24)29-17/h2-3,8-12H,4-7H2,1H3
InChIKeyVEOPSRAFBYZIBH-UHFFFAOYSA-N
XLogP4.87
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.84
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-Methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 156810722
[3-Chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156810895
[1-(1,3-Benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone
CID 156811096
[3-Chloro-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone
CID 156811271
[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811305
(4-Fluoropiperidin-1-yl)-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 156811434
[3-Chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-fluoropiperidin-1-yl)methanone
CID 156811461
(4-Fluoropiperidin-1-yl)-[1-(4-methoxyphenyl)-3-methylpyrrolo[2,3-b]pyridin-5-yl]methanone
CID 170530613
[1-(4-Methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 156811400
[1-(3-Methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811115
[3-Chloro-1-(3-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811123
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 156811453

Frequently Asked Questions

What is the IUPAC name of [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone (CID 165003705) is [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cnc3c(c2)c(Cl)cn3-c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is VEOPSRAFBYZIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O3/c1-12-4-6-26(7-5-12)20(28)13-8-15-16(22)11-27(19(15)25-10-13)14-2-3-17-18(9-14)30-21(23,24)29-17/h2-3,8-12H,4-7H2,1H3.
What are the key properties of [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone?
[3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 433.84 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 165003705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).