3-(5-chloro-2-fluorophenyl)-5-[(2-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one

C25H26ClFN6O — CID 146299218

IUPAC3-(5-chloro-2-fluorophenyl)-5-[(2-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one
SMILESCC(C)c1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccnc2[nH]c(N3CCNCC3)cc12
InChIInChI=1S/C25H26ClFN6O/c1-14(2)23-21(12-17(25(34)32-23)16-11-15(26)3-4-19(16)27)30-20-5-6-29-24-18(20)13-22(31-24)33-9-7-28-8-10-33/h3-6,11-14,28H,7-10H2,1-2H3,(H,32,34)(H2,29,30,31)
InChIKeyJTBMLVGOQOWHTF-UHFFFAOYSA-N
MW480.98 g/mol
LogP4.99
Rot. Bonds5

About 3-(5-chloro-2-fluorophenyl)-5-[(2-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one

3-(5-chloro-2-fluorophenyl)-5-[(2-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one (PubChem CID 146299218) has the molecular formula C25H26ClFN6O and a molecular weight of 480.98 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorophenyl)-5-[(2-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(5-chloro-2-fluorophenyl)-5-[(2-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one
PubChem CID146299218
Molecular FormulaC25H26ClFN6O
Molecular Weight480.98 g/mol
Exact Mass480.18
IUPAC Name3-(5-chloro-2-fluorophenyl)-5-[(2-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one
SMILESCC(C)c1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccnc2[nH]c(N3CCNCC3)cc12
InChIInChI=1S/C25H26ClFN6O/c1-14(2)23-21(12-17(25(34)32-23)16-11-15(26)3-4-19(16)27)30-20-5-6-29-24-18(20)13-22(31-24)33-9-7-28-8-10-33/h3-6,11-14,28H,7-10H2,1-2H3,(H,32,34)(H2,29,30,31)
InChIKeyJTBMLVGOQOWHTF-UHFFFAOYSA-N
XLogP4.99
TPSA88.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-(5-chloro-2-fluorophenyl)-5-[(2-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluorophenyl)-5-[(2-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one?
The IUPAC name of 3-(5-chloro-2-fluorophenyl)-5-[(2-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one (CID 146299218) is 3-(5-chloro-2-fluorophenyl)-5-[(2-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-(5-chloro-2-fluorophenyl)-5-[(2-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one?
The canonical SMILES for 3-(5-chloro-2-fluorophenyl)-5-[(2-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one is CC(C)c1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccnc2[nH]c(N3CCNCC3)cc12.
What is the InChIKey of 3-(5-chloro-2-fluorophenyl)-5-[(2-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one?
The InChIKey is JTBMLVGOQOWHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O/c1-14(2)23-21(12-17(25(34)32-23)16-11-15(26)3-4-19(16)27)30-20-5-6-29-24-18(20)13-22(31-24)33-9-7-28-8-10-33/h3-6,11-14,28H,7-10H2,1-2H3,(H,32,34)(H2,29,30,31).
What are the key properties of 3-(5-chloro-2-fluorophenyl)-5-[(2-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one?
3-(5-chloro-2-fluorophenyl)-5-[(2-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one has a molecular weight of 480.98 g/mol, XLogP of 4.99, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluorophenyl)-5-[(2-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 146299218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).