4-[2-[2,4-bis(cyanomethyl)-5-[2-(2,5-difluoro-4-isocyanophenyl)ethynyl]phenyl]ethynyl]-5-fluoropyridine-2-carbonitrile

C27H10F3N5 — CID 171766778

IUPAC4-[2-[2,4-bis(cyanomethyl)-5-[2-(2,5-difluoro-4-isocyanophenyl)ethynyl]phenyl]ethynyl]-5-fluoropyridine-2-carbonitrile
SMILES[C-]#[N+]c1cc(F)c(C#Cc2cc(C#Cc3cc(C#N)ncc3F)c(CC#N)cc2CC#N)cc1F
InChIInChI=1S/C27H10F3N5/c1-34-27-14-24(28)22(13-25(27)29)5-3-18-10-17(19(6-8-31)11-20(18)7-9-32)2-4-21-12-23(15-33)35-16-26(21)30/h10-14,16H,6-7H2
InChIKeyKPZWCTNQQVSGQW-UHFFFAOYSA-N
MW461.41 g/mol
LogP4.85
Rot. Bonds2

About 4-[2-[2,4-bis(cyanomethyl)-5-[2-(2,5-difluoro-4-isocyanophenyl)ethynyl]phenyl]ethynyl]-5-fluoropyridine-2-carbonitrile

4-[2-[2,4-bis(cyanomethyl)-5-[2-(2,5-difluoro-4-isocyanophenyl)ethynyl]phenyl]ethynyl]-5-fluoropyridine-2-carbonitrile (PubChem CID 171766778) has the molecular formula C27H10F3N5 and a molecular weight of 461.41 g/mol. Its IUPAC name is 4-[2-[2,4-bis(cyanomethyl)-5-[2-(2,5-difluoro-4-isocyanophenyl)ethynyl]phenyl]ethynyl]-5-fluoropyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-[2,4-bis(cyanomethyl)-5-[2-(2,5-difluoro-4-isocyanophenyl)ethynyl]phenyl]ethynyl]-5-fluoropyridine-2-carbonitrile
PubChem CID171766778
Molecular FormulaC27H10F3N5
Molecular Weight461.41 g/mol
Exact Mass461.09
IUPAC Name4-[2-[2,4-bis(cyanomethyl)-5-[2-(2,5-difluoro-4-isocyanophenyl)ethynyl]phenyl]ethynyl]-5-fluoropyridine-2-carbonitrile
SMILES[C-]#[N+]c1cc(F)c(C#Cc2cc(C#Cc3cc(C#N)ncc3F)c(CC#N)cc2CC#N)cc1F
InChIInChI=1S/C27H10F3N5/c1-34-27-14-24(28)22(13-25(27)29)5-3-18-10-17(19(6-8-31)11-20(18)7-9-32)2-4-21-12-23(15-33)35-16-26(21)30/h10-14,16H,6-7H2
InChIKeyKPZWCTNQQVSGQW-UHFFFAOYSA-N
XLogP4.85
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile
CID 140701563
5-(cyanomethyl)-4-(trifluoromethyl)pyridine-2-carbonitrile
CID 166912974
2-[5-fluoro-2-(2-fluorophenyl)-4-pyridinyl]acetonitrile
CID 131870604
5-fluoro-4-methylpyridine-2-carbonitrile
CID 118235335
4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile
CID 140701459
2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile
CID 177068334
2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 169121731
2-[2,5-bis(2-fluorophenyl)-4-pyridinyl]acetonitrile
CID 131870539
2-(6-chloro-4-fluoro-3-pyridinyl)acetonitrile
CID 119024596
2-(2-fluoro-5-phenyl-3-pyridinyl)acetonitrile
CID 131870328
2-(3-fluoro-5-phenyl-2-pyridinyl)acetonitrile
CID 131870666
5-(difluoromethyl)-4-fluoropyridine-2-carbonitrile
CID 119007816

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,4-bis(cyanomethyl)-5-[2-(2,5-difluoro-4-isocyanophenyl)ethynyl]phenyl]ethynyl]-5-fluoropyridine-2-carbonitrile?
The IUPAC name of 4-[2-[2,4-bis(cyanomethyl)-5-[2-(2,5-difluoro-4-isocyanophenyl)ethynyl]phenyl]ethynyl]-5-fluoropyridine-2-carbonitrile (CID 171766778) is 4-[2-[2,4-bis(cyanomethyl)-5-[2-(2,5-difluoro-4-isocyanophenyl)ethynyl]phenyl]ethynyl]-5-fluoropyridine-2-carbonitrile.
What is the SMILES notation for 4-[2-[2,4-bis(cyanomethyl)-5-[2-(2,5-difluoro-4-isocyanophenyl)ethynyl]phenyl]ethynyl]-5-fluoropyridine-2-carbonitrile?
The canonical SMILES for 4-[2-[2,4-bis(cyanomethyl)-5-[2-(2,5-difluoro-4-isocyanophenyl)ethynyl]phenyl]ethynyl]-5-fluoropyridine-2-carbonitrile is [C-]#[N+]c1cc(F)c(C#Cc2cc(C#Cc3cc(C#N)ncc3F)c(CC#N)cc2CC#N)cc1F.
What is the InChIKey of 4-[2-[2,4-bis(cyanomethyl)-5-[2-(2,5-difluoro-4-isocyanophenyl)ethynyl]phenyl]ethynyl]-5-fluoropyridine-2-carbonitrile?
The InChIKey is KPZWCTNQQVSGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H10F3N5/c1-34-27-14-24(28)22(13-25(27)29)5-3-18-10-17(19(6-8-31)11-20(18)7-9-32)2-4-21-12-23(15-33)35-16-26(21)30/h10-14,16H,6-7H2.
What are the key properties of 4-[2-[2,4-bis(cyanomethyl)-5-[2-(2,5-difluoro-4-isocyanophenyl)ethynyl]phenyl]ethynyl]-5-fluoropyridine-2-carbonitrile?
4-[2-[2,4-bis(cyanomethyl)-5-[2-(2,5-difluoro-4-isocyanophenyl)ethynyl]phenyl]ethynyl]-5-fluoropyridine-2-carbonitrile has a molecular weight of 461.41 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,4-bis(cyanomethyl)-5-[2-(2,5-difluoro-4-isocyanophenyl)ethynyl]phenyl]ethynyl]-5-fluoropyridine-2-carbonitrile is sourced from PubChem (CID 171766778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).