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

C20H18Cl2FN5O — CID 153392135

IUPAC3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-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(C2=C(F)CCC(Cl)=C2)cc1Nc1ncnc2[nH]cc(Cl)c12
InChIInChI=1S/C20H18Cl2FN5O/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/h5-9H,3-4H2,1-2H3,(H,28,29)(H2,24,25,26,27)
InChIKeyVSSFCLFVIBYAGM-UHFFFAOYSA-N
MW434.30 g/mol
LogP5.76
Rot. Bonds4

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

3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one (PubChem CID 153392135) has the molecular formula C20H18Cl2FN5O and a molecular weight of 434.30 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-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-fluorocyclohexa-1,5-dien-1-yl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one
PubChem CID153392135
Molecular FormulaC20H18Cl2FN5O
Molecular Weight434.30 g/mol
Exact Mass433.09
IUPAC Name3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-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(C2=C(F)CCC(Cl)=C2)cc1Nc1ncnc2[nH]cc(Cl)c12
InChIInChI=1S/C20H18Cl2FN5O/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/h5-9H,3-4H2,1-2H3,(H,28,29)(H2,24,25,26,27)
InChIKeyVSSFCLFVIBYAGM-UHFFFAOYSA-N
XLogP5.76
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.30
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-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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Related Compounds

5-chloro-4-fluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]cyclohexa-2,4-diene-1-carboxamide
CID 123942045
1-[(3S,4R)-3-[(2,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidin-1-yl]prop-2-en-1-one
CID 142755060
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
3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-cyclopropyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
CID 153392150
4-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2,7-diazabicyclo[4.2.0]octa-1(6),4-diene-8,1'-cyclopropane]-3-one
CID 153392151
3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-ethyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
CID 153392169
3-[(2Z,4E)-5-chloro-2-fluorohepta-2,4-dien-3-yl]-6-methoxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
CID 153392210
3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
CID 153392232
5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridine-2-carbonitrile
CID 153392259
1-[(2S,5R)-5-[[2-[[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 162619364
1-[(3S,4R)-3-[(2-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidin-1-yl]prop-2-en-1-one
CID 163602548
N-butyl-3-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethylcyclopenta-1,3-diene-1-carboxamide
CID 90188754

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-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-fluorocyclohexa-1,5-dien-1-yl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one (CID 153392135) is 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-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-fluorocyclohexa-1,5-dien-1-yl)-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-fluorocyclohexa-1,5-dien-1-yl)-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(C2=C(F)CCC(Cl)=C2)cc1Nc1ncnc2[nH]cc(Cl)c12.
What is the InChIKey of 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one?
The InChIKey is VSSFCLFVIBYAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN5O/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/h5-9H,3-4H2,1-2H3,(H,28,29)(H2,24,25,26,27).
What are the key properties of 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one?
3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-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 434.30 g/mol, XLogP of 5.76, 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-fluorocyclohexa-1,5-dien-1-yl)-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 153392135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).