1-[1-[2-[5-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one

C29H26F2N8O5 — CID 162585875

IUPAC1-[1-[2-[5-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
SMILESO=C(Cn1cc(-c2cccc3c2OC(F)(F)O3)c2c(N3CC(O)C3)ncnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C29H26F2N8O5/c30-29(31)43-21-5-1-3-18(24(21)44-29)19-13-38(27-23(19)26(33-15-34-27)37-11-17(40)12-37)14-22(41)36-9-6-16(7-10-36)39-20-4-2-8-32-25(20)35-28(39)42/h1-5,8,13,15-17,40H,6-7,9-12,14H2,(H,32,35,42)
InChIKeyXZXDIYMAQXWZET-UHFFFAOYSA-N
MW604.57 g/mol
LogP2.50
Rot. Bonds5

About 1-[1-[2-[5-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one

1-[1-[2-[5-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one (PubChem CID 162585875) has the molecular formula C29H26F2N8O5 and a molecular weight of 604.57 g/mol. Its IUPAC name is 1-[1-[2-[5-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-[1-[2-[5-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
PubChem CID162585875
Molecular FormulaC29H26F2N8O5
Molecular Weight604.57 g/mol
Exact Mass604.20
IUPAC Name1-[1-[2-[5-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
SMILESO=C(Cn1cc(-c2cccc3c2OC(F)(F)O3)c2c(N3CC(O)C3)ncnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C29H26F2N8O5/c30-29(31)43-21-5-1-3-18(24(21)44-29)19-13-38(27-23(19)26(33-15-34-27)37-11-17(40)12-37)14-22(41)36-9-6-16(7-10-36)39-20-4-2-8-32-25(20)35-28(39)42/h1-5,8,13,15-17,40H,6-7,9-12,14H2,(H,32,35,42)
InChIKeyXZXDIYMAQXWZET-UHFFFAOYSA-N
XLogP2.50
TPSA143.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.57
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[5-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-[1-[2-[5-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one (CID 162585875) is 1-[1-[2-[5-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-[1-[2-[5-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-[1-[2-[5-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one is O=C(Cn1cc(-c2cccc3c2OC(F)(F)O3)c2c(N3CC(O)C3)ncnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of 1-[1-[2-[5-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is XZXDIYMAQXWZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N8O5/c30-29(31)43-21-5-1-3-18(24(21)44-29)19-13-38(27-23(19)26(33-15-34-27)37-11-17(40)12-37)14-22(41)36-9-6-16(7-10-36)39-20-4-2-8-32-25(20)35-28(39)42/h1-5,8,13,15-17,40H,6-7,9-12,14H2,(H,32,35,42).
What are the key properties of 1-[1-[2-[5-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
1-[1-[2-[5-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 604.57 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[5-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 162585875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).