3-(4-chloro-3-cyclohexylanilino)-4-[(5,6-difluoro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]cyclobut-3-ene-1,2-dione

C23H19ClF2N4O2 — CID 155725344

IUPAC3-(4-chloro-3-cyclohexylanilino)-4-[(5,6-difluoro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccc(Cl)c(C3CCCCC3)c2)c(Nc2c[nH]c3cc(F)c(F)nc23)c1=O
InChIInChI=1S/C23H19ClF2N4O2/c24-14-7-6-12(8-13(14)11-4-2-1-3-5-11)28-19-20(22(32)21(19)31)29-17-10-27-16-9-15(25)23(26)30-18(16)17/h6-11,27-29H,1-5H2
InChIKeyPRJAYTHGZAMMCD-UHFFFAOYSA-N
MW456.88 g/mol
LogP5.63
Rot. Bonds5

About 3-(4-chloro-3-cyclohexylanilino)-4-[(5,6-difluoro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]cyclobut-3-ene-1,2-dione

3-(4-chloro-3-cyclohexylanilino)-4-[(5,6-difluoro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 155725344) has the molecular formula C23H19ClF2N4O2 and a molecular weight of 456.88 g/mol. Its IUPAC name is 3-(4-chloro-3-cyclohexylanilino)-4-[(5,6-difluoro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-chloro-3-cyclohexylanilino)-4-[(5,6-difluoro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]cyclobut-3-ene-1,2-dione
PubChem CID155725344
Molecular FormulaC23H19ClF2N4O2
Molecular Weight456.88 g/mol
Exact Mass456.12
IUPAC Name3-(4-chloro-3-cyclohexylanilino)-4-[(5,6-difluoro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccc(Cl)c(C3CCCCC3)c2)c(Nc2c[nH]c3cc(F)c(F)nc23)c1=O
InChIInChI=1S/C23H19ClF2N4O2/c24-14-7-6-12(8-13(14)11-4-2-1-3-5-11)28-19-20(22(32)21(19)31)29-17-10-27-16-9-15(25)23(26)30-18(16)17/h6-11,27-29H,1-5H2
InChIKeyPRJAYTHGZAMMCD-UHFFFAOYSA-N
XLogP5.63
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.88
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-cyclohexylanilino)-4-[(5,6-difluoro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-chloro-3-cyclohexylanilino)-4-[(5,6-difluoro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]cyclobut-3-ene-1,2-dione (CID 155725344) is 3-(4-chloro-3-cyclohexylanilino)-4-[(5,6-difluoro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-chloro-3-cyclohexylanilino)-4-[(5,6-difluoro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-chloro-3-cyclohexylanilino)-4-[(5,6-difluoro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]cyclobut-3-ene-1,2-dione is O=c1c(Nc2ccc(Cl)c(C3CCCCC3)c2)c(Nc2c[nH]c3cc(F)c(F)nc23)c1=O.
What is the InChIKey of 3-(4-chloro-3-cyclohexylanilino)-4-[(5,6-difluoro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is PRJAYTHGZAMMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O2/c24-14-7-6-12(8-13(14)11-4-2-1-3-5-11)28-19-20(22(32)21(19)31)29-17-10-27-16-9-15(25)23(26)30-18(16)17/h6-11,27-29H,1-5H2.
What are the key properties of 3-(4-chloro-3-cyclohexylanilino)-4-[(5,6-difluoro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]cyclobut-3-ene-1,2-dione?
3-(4-chloro-3-cyclohexylanilino)-4-[(5,6-difluoro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 456.88 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-cyclohexylanilino)-4-[(5,6-difluoro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155725344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).