3-[[4-(4,4-difluorobutan-2-ylamino)-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile

C21H18F5N7 — CID 123575507

IUPAC3-[[4-(4,4-difluorobutan-2-ylamino)-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile
SMILESCC(CC(F)F)Nc1nc(Nc2cc(F)cc(C#N)c2)nc(-c2cccc(C(C)(F)F)n2)n1
InChIInChI=1S/C21H18F5N7/c1-11(6-17(23)24)28-19-31-18(15-4-3-5-16(30-15)21(2,25)26)32-20(33-19)29-14-8-12(10-27)7-13(22)9-14/h3-5,7-9,11,17H,6H2,1-2H3,(H2,28,29,31,32,33)
InChIKeyBZNWUSCDANHLGZ-UHFFFAOYSA-N
MW463.41 g/mol
LogP5.26
Rot. Bonds8

About 3-[[4-(4,4-difluorobutan-2-ylamino)-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile

3-[[4-(4,4-difluorobutan-2-ylamino)-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile (PubChem CID 123575507) has the molecular formula C21H18F5N7 and a molecular weight of 463.41 g/mol. Its IUPAC name is 3-[[4-(4,4-difluorobutan-2-ylamino)-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-(4,4-difluorobutan-2-ylamino)-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile
PubChem CID123575507
Molecular FormulaC21H18F5N7
Molecular Weight463.41 g/mol
Exact Mass463.15
IUPAC Name3-[[4-(4,4-difluorobutan-2-ylamino)-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile
SMILESCC(CC(F)F)Nc1nc(Nc2cc(F)cc(C#N)c2)nc(-c2cccc(C(C)(F)F)n2)n1
InChIInChI=1S/C21H18F5N7/c1-11(6-17(23)24)28-19-31-18(15-4-3-5-16(30-15)21(2,25)26)32-20(33-19)29-14-8-12(10-27)7-13(22)9-14/h3-5,7-9,11,17H,6H2,1-2H3,(H2,28,29,31,32,33)
InChIKeyBZNWUSCDANHLGZ-UHFFFAOYSA-N
XLogP5.26
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.41
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(4,4-difluorobutan-2-ylamino)-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4,4-difluorobutan-2-ylamino)-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile?
The IUPAC name of 3-[[4-(4,4-difluorobutan-2-ylamino)-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile (CID 123575507) is 3-[[4-(4,4-difluorobutan-2-ylamino)-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-(4,4-difluorobutan-2-ylamino)-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[4-(4,4-difluorobutan-2-ylamino)-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile is CC(CC(F)F)Nc1nc(Nc2cc(F)cc(C#N)c2)nc(-c2cccc(C(C)(F)F)n2)n1.
What is the InChIKey of 3-[[4-(4,4-difluorobutan-2-ylamino)-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile?
The InChIKey is BZNWUSCDANHLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N7/c1-11(6-17(23)24)28-19-31-18(15-4-3-5-16(30-15)21(2,25)26)32-20(33-19)29-14-8-12(10-27)7-13(22)9-14/h3-5,7-9,11,17H,6H2,1-2H3,(H2,28,29,31,32,33).
What are the key properties of 3-[[4-(4,4-difluorobutan-2-ylamino)-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile?
3-[[4-(4,4-difluorobutan-2-ylamino)-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile has a molecular weight of 463.41 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4,4-difluorobutan-2-ylamino)-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile is sourced from PubChem (CID 123575507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).