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

C18H12ClFN6O — CID 153392259

IUPAC5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridine-2-carbonitrile
SMILESN#Cc1[nH]c(=O)c(C2=C(F)CCC(Cl)=C2)cc1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C18H12ClFN6O/c19-9-1-2-13(20)11(5-9)12-6-14(15(7-21)26-18(12)27)25-17-10-3-4-22-16(10)23-8-24-17/h3-6,8H,1-2H2,(H,26,27)(H2,22,23,24,25)
InChIKeyAQAHAHMRDRQQEI-UHFFFAOYSA-N
MW382.79 g/mol
LogP3.86
Rot. Bonds3

About 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

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 (PubChem CID 153392259) has the molecular formula C18H12ClFN6O and a molecular weight of 382.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridine-2-carbonitrile
PubChem CID153392259
Molecular FormulaC18H12ClFN6O
Molecular Weight382.79 g/mol
Exact Mass382.07
IUPAC Name5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridine-2-carbonitrile
SMILESN#Cc1[nH]c(=O)c(C2=C(F)CCC(Cl)=C2)cc1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C18H12ClFN6O/c19-9-1-2-13(20)11(5-9)12-6-14(15(7-21)26-18(12)27)25-17-10-3-4-22-16(10)23-8-24-17/h3-6,8H,1-2H2,(H,26,27)(H2,22,23,24,25)
InChIKeyAQAHAHMRDRQQEI-UHFFFAOYSA-N
XLogP3.86
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.79
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1[nH]c(=O)c(C2=C(F)CCC(Cl)=C2)cc1Nc1ncnc2[nH]ccc12.
What is the InChIKey of 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?
The InChIKey is AQAHAHMRDRQQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN6O/c19-9-1-2-13(20)11(5-9)12-6-14(15(7-21)26-18(12)27)25-17-10-3-4-22-16(10)23-8-24-17/h3-6,8H,1-2H2,(H,26,27)(H2,22,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 382.79 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153392259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).