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

C21H19ClFN5O — CID 146296433

IUPAC3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)amino]-1H-pyridin-2-one
SMILESCN(C)c1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccnc2c1ccn2C
InChIInChI=1S/C21H19ClFN5O/c1-27(2)20-18(25-17-6-8-24-19-13(17)7-9-28(19)3)11-15(21(29)26-20)14-10-12(22)4-5-16(14)23/h4-11H,1-3H3,(H,24,25)(H,26,29)
InChIKeyWIMBUYNUSBBOBC-UHFFFAOYSA-N
MW411.87 g/mol
LogP4.53
Rot. Bonds4

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

3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)amino]-1H-pyridin-2-one (PubChem CID 146296433) has the molecular formula C21H19ClFN5O and a molecular weight of 411.87 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)amino]-1H-pyridin-2-one
PubChem CID146296433
Molecular FormulaC21H19ClFN5O
Molecular Weight411.87 g/mol
Exact Mass411.13
IUPAC Name3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)amino]-1H-pyridin-2-one
SMILESCN(C)c1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccnc2c1ccn2C
InChIInChI=1S/C21H19ClFN5O/c1-27(2)20-18(25-17-6-8-24-19-13(17)7-9-28(19)3)11-15(21(29)26-20)14-10-12(22)4-5-16(14)23/h4-11H,1-3H3,(H,24,25)(H,26,29)
InChIKeyWIMBUYNUSBBOBC-UHFFFAOYSA-N
XLogP4.53
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)amino]-1H-pyridin-2-one?
The IUPAC name of 3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)amino]-1H-pyridin-2-one (CID 146296433) is 3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)amino]-1H-pyridin-2-one.
What is the SMILES notation for 3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)amino]-1H-pyridin-2-one?
The canonical SMILES for 3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)amino]-1H-pyridin-2-one is CN(C)c1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccnc2c1ccn2C.
What is the InChIKey of 3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)amino]-1H-pyridin-2-one?
The InChIKey is WIMBUYNUSBBOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O/c1-27(2)20-18(25-17-6-8-24-19-13(17)7-9-28(19)3)11-15(21(29)26-20)14-10-12(22)4-5-16(14)23/h4-11H,1-3H3,(H,24,25)(H,26,29).
What are the key properties of 3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)amino]-1H-pyridin-2-one?
3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)amino]-1H-pyridin-2-one has a molecular weight of 411.87 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluorophenyl)-6-(dimethylamino)-5-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)amino]-1H-pyridin-2-one is sourced from PubChem (CID 146296433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).