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

C20H17ClFN5O — CID 153392150

IUPAC3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-cyclopropyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
SMILESO=c1[nH]c(C2CC2)c(Nc2ncnc3[nH]ccc23)cc1C1=C(F)CCC(Cl)=C1
InChIInChI=1S/C20H17ClFN5O/c21-11-3-4-15(22)13(7-11)14-8-16(17(10-1-2-10)27-20(14)28)26-19-12-5-6-23-18(12)24-9-25-19/h5-10H,1-4H2,(H,27,28)(H2,23,24,25,26)
InChIKeyRNLWJPDVZJXLSN-UHFFFAOYSA-N
MW397.84 g/mol
LogP4.86
Rot. Bonds4

About 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

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 (PubChem CID 153392150) has the molecular formula C20H17ClFN5O and a molecular weight of 397.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-cyclopropyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
PubChem CID153392150
Molecular FormulaC20H17ClFN5O
Molecular Weight397.84 g/mol
Exact Mass397.11
IUPAC Name3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-cyclopropyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
SMILESO=c1[nH]c(C2CC2)c(Nc2ncnc3[nH]ccc23)cc1C1=C(F)CCC(Cl)=C1
InChIInChI=1S/C20H17ClFN5O/c21-11-3-4-15(22)13(7-11)14-8-16(17(10-1-2-10)27-20(14)28)26-19-12-5-6-23-18(12)24-9-25-19/h5-10H,1-4H2,(H,27,28)(H2,23,24,25,26)
InChIKeyRNLWJPDVZJXLSN-UHFFFAOYSA-N
XLogP4.86
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c(C2CC2)c(Nc2ncnc3[nH]ccc23)cc1C1=C(F)CCC(Cl)=C1.
What is the InChIKey of 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?
The InChIKey is RNLWJPDVZJXLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O/c21-11-3-4-15(22)13(7-11)14-8-16(17(10-1-2-10)27-20(14)28)26-19-12-5-6-23-18(12)24-9-25-19/h5-10H,1-4H2,(H,27,28)(H2,23,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 397.84 g/mol, XLogP of 4.86, 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)-6-cyclopropyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one is sourced from PubChem (CID 153392150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).