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

C28H26ClFN8O3 — CID 70991919

IUPAC1-[1-[2-[5-(3-chloro-2-fluorophenyl)-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(-c2cccc(Cl)c2F)c2c(N3CC(O)C3)ncnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C28H26ClFN8O3/c29-20-4-1-3-18(24(20)30)19-13-37(27-23(19)26(32-15-33-27)36-11-17(39)12-36)14-22(40)35-9-6-16(7-10-35)38-21-5-2-8-31-25(21)34-28(38)41/h1-5,8,13,15-17,39H,6-7,9-12,14H2,(H,31,34,41)
InChIKeyRYXHQHJMFLFSCO-UHFFFAOYSA-N
MW577.02 g/mol
LogP2.97
Rot. Bonds5

About 1-[1-[2-[5-(3-chloro-2-fluorophenyl)-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-(3-chloro-2-fluorophenyl)-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 70991919) has the molecular formula C28H26ClFN8O3 and a molecular weight of 577.02 g/mol. Its IUPAC name is 1-[1-[2-[5-(3-chloro-2-fluorophenyl)-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-(3-chloro-2-fluorophenyl)-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 CID70991919
Molecular FormulaC28H26ClFN8O3
Molecular Weight577.02 g/mol
Exact Mass576.18
IUPAC Name1-[1-[2-[5-(3-chloro-2-fluorophenyl)-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(-c2cccc(Cl)c2F)c2c(N3CC(O)C3)ncnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C28H26ClFN8O3/c29-20-4-1-3-18(24(20)30)19-13-37(27-23(19)26(32-15-33-27)36-11-17(39)12-36)14-22(40)35-9-6-16(7-10-35)38-21-5-2-8-31-25(21)34-28(38)41/h1-5,8,13,15-17,39H,6-7,9-12,14H2,(H,31,34,41)
InChIKeyRYXHQHJMFLFSCO-UHFFFAOYSA-N
XLogP2.97
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.02
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[1-[2-[5-(3-chloro-2-fluorophenyl)-4-(3-hydroxyazetidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[5-(3-chloro-2-fluorophenyl)-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-(3-chloro-2-fluorophenyl)-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 70991919) is 1-[1-[2-[5-(3-chloro-2-fluorophenyl)-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-(3-chloro-2-fluorophenyl)-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-(3-chloro-2-fluorophenyl)-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(-c2cccc(Cl)c2F)c2c(N3CC(O)C3)ncnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of 1-[1-[2-[5-(3-chloro-2-fluorophenyl)-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 RYXHQHJMFLFSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN8O3/c29-20-4-1-3-18(24(20)30)19-13-37(27-23(19)26(32-15-33-27)36-11-17(39)12-36)14-22(40)35-9-6-16(7-10-35)38-21-5-2-8-31-25(21)34-28(38)41/h1-5,8,13,15-17,39H,6-7,9-12,14H2,(H,31,34,41).
What are the key properties of 1-[1-[2-[5-(3-chloro-2-fluorophenyl)-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-(3-chloro-2-fluorophenyl)-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 577.02 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[5-(3-chloro-2-fluorophenyl)-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 70991919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).