5-(trifluoromethyl)-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile

C22H16F6N6 — CID 25061874

IUPAC5-(trifluoromethyl)-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCc2ncnc(NCc3ccc(C(F)(F)F)nc3)c2C1
InChIInChI=1S/C22H16F6N6/c23-21(24,25)15-2-3-18(14(7-15)8-29)34-6-5-17-16(11-34)20(33-12-32-17)31-10-13-1-4-19(30-9-13)22(26,27)28/h1-4,7,9,12H,5-6,10-11H2,(H,31,32,33)
InChIKeyDPWHSCNGPJHQJY-UHFFFAOYSA-N
MW478.40 g/mol
LogP4.96
Rot. Bonds4

About 5-(trifluoromethyl)-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile

5-(trifluoromethyl)-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 25061874) has the molecular formula C22H16F6N6 and a molecular weight of 478.40 g/mol. Its IUPAC name is 5-(trifluoromethyl)-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name5-(trifluoromethyl)-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID25061874
Molecular FormulaC22H16F6N6
Molecular Weight478.40 g/mol
Exact Mass478.13
IUPAC Name5-(trifluoromethyl)-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCc2ncnc(NCc3ccc(C(F)(F)F)nc3)c2C1
InChIInChI=1S/C22H16F6N6/c23-21(24,25)15-2-3-18(14(7-15)8-29)34-6-5-17-16(11-34)20(33-12-32-17)31-10-13-1-4-19(30-9-13)22(26,27)28/h1-4,7,9,12H,5-6,10-11H2,(H,31,32,33)
InChIKeyDPWHSCNGPJHQJY-UHFFFAOYSA-N
XLogP4.96
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 5-(trifluoromethyl)-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (CID 25061874) is 5-(trifluoromethyl)-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 5-(trifluoromethyl)-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 5-(trifluoromethyl)-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is N#Cc1cc(C(F)(F)F)ccc1N1CCc2ncnc(NCc3ccc(C(F)(F)F)nc3)c2C1.
What is the InChIKey of 5-(trifluoromethyl)-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is DPWHSCNGPJHQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N6/c23-21(24,25)15-2-3-18(14(7-15)8-29)34-6-5-17-16(11-34)20(33-12-32-17)31-10-13-1-4-19(30-9-13)22(26,27)28/h1-4,7,9,12H,5-6,10-11H2,(H,31,32,33).
What are the key properties of 5-(trifluoromethyl)-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
5-(trifluoromethyl)-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 478.40 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 25061874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).