4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3-fluoro-5-methylbenzonitrile

C20H13F2N5 — CID 90134130

IUPAC4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3-fluoro-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(F)c1Nc1ccc(F)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H13F2N5/c1-12-8-14(11-24)9-17(22)19(12)26-18-7-6-16(21)20(27-18)25-15-4-2-13(10-23)3-5-15/h2-9H,1H3,(H2,25,26,27)
InChIKeyNXIZUAQFIQHAKK-UHFFFAOYSA-N
MW361.36 g/mol
LogP4.90
Rot. Bonds4

About 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3-fluoro-5-methylbenzonitrile

4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3-fluoro-5-methylbenzonitrile (PubChem CID 90134130) has the molecular formula C20H13F2N5 and a molecular weight of 361.36 g/mol. Its IUPAC name is 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3-fluoro-5-methylbenzonitrile.

Molecular Properties

Compound Name4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3-fluoro-5-methylbenzonitrile
PubChem CID90134130
Molecular FormulaC20H13F2N5
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3-fluoro-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(F)c1Nc1ccc(F)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H13F2N5/c1-12-8-14(11-24)9-17(22)19(12)26-18-7-6-16(21)20(27-18)25-15-4-2-13(10-23)3-5-15/h2-9H,1H3,(H2,25,26,27)
InChIKeyNXIZUAQFIQHAKK-UHFFFAOYSA-N
XLogP4.90
TPSA84.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3-fluoro-5-methylbenzonitrile?
The IUPAC name of 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3-fluoro-5-methylbenzonitrile (CID 90134130) is 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3-fluoro-5-methylbenzonitrile.
What is the SMILES notation for 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3-fluoro-5-methylbenzonitrile?
The canonical SMILES for 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3-fluoro-5-methylbenzonitrile is Cc1cc(C#N)cc(F)c1Nc1ccc(F)c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3-fluoro-5-methylbenzonitrile?
The InChIKey is NXIZUAQFIQHAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N5/c1-12-8-14(11-24)9-17(22)19(12)26-18-7-6-16(21)20(27-18)25-15-4-2-13(10-23)3-5-15/h2-9H,1H3,(H2,25,26,27).
What are the key properties of 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3-fluoro-5-methylbenzonitrile?
4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3-fluoro-5-methylbenzonitrile has a molecular weight of 361.36 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-cyanoanilino)-5-fluoro-2-pyridinyl]amino]-3-fluoro-5-methylbenzonitrile is sourced from PubChem (CID 90134130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).