3-(5-chloro-2-fluorophenyl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one

C20H16Cl2FN5O — CID 146299227

IUPAC3-(5-chloro-2-fluorophenyl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one
SMILESCC(C)c1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ncnc2[nH]cc(Cl)c12
InChIInChI=1S/C20H16Cl2FN5O/c1-9(2)17-15(27-19-16-13(22)7-24-18(16)25-8-26-19)6-12(20(29)28-17)11-5-10(21)3-4-14(11)23/h3-9H,1-2H3,(H,28,29)(H2,24,25,26,27)
InChIKeyYQEDQYMKQWHCFN-UHFFFAOYSA-N
MW432.29 g/mol
LogP5.63
Rot. Bonds4

About 3-(5-chloro-2-fluorophenyl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one

3-(5-chloro-2-fluorophenyl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one (PubChem CID 146299227) has the molecular formula C20H16Cl2FN5O and a molecular weight of 432.29 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorophenyl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(5-chloro-2-fluorophenyl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one
PubChem CID146299227
Molecular FormulaC20H16Cl2FN5O
Molecular Weight432.29 g/mol
Exact Mass431.07
IUPAC Name3-(5-chloro-2-fluorophenyl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one
SMILESCC(C)c1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ncnc2[nH]cc(Cl)c12
InChIInChI=1S/C20H16Cl2FN5O/c1-9(2)17-15(27-19-16-13(22)7-24-18(16)25-8-26-19)6-12(20(29)28-17)11-5-10(21)3-4-14(11)23/h3-9H,1-2H3,(H,28,29)(H2,24,25,26,27)
InChIKeyYQEDQYMKQWHCFN-UHFFFAOYSA-N
XLogP5.63
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.29
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(5-chloro-2-fluorophenyl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-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-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one?
The IUPAC name of 3-(5-chloro-2-fluorophenyl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one (CID 146299227) is 3-(5-chloro-2-fluorophenyl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-(5-chloro-2-fluorophenyl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one?
The canonical SMILES for 3-(5-chloro-2-fluorophenyl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one is CC(C)c1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ncnc2[nH]cc(Cl)c12.
What is the InChIKey of 3-(5-chloro-2-fluorophenyl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one?
The InChIKey is YQEDQYMKQWHCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN5O/c1-9(2)17-15(27-19-16-13(22)7-24-18(16)25-8-26-19)6-12(20(29)28-17)11-5-10(21)3-4-14(11)23/h3-9H,1-2H3,(H,28,29)(H2,24,25,26,27).
What are the key properties of 3-(5-chloro-2-fluorophenyl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one?
3-(5-chloro-2-fluorophenyl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one has a molecular weight of 432.29 g/mol, XLogP of 5.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluorophenyl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 146299227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).