4-N-propyl-2-N-[1-[5-[1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]ethenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyridine-2,4-diamine

C24H30F3N7 — CID 155001902

IUPAC4-N-propyl-2-N-[1-[5-[1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]ethenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyridine-2,4-diamine
SMILESC=C(N[C@H](C)C(F)(F)F)c1ccc2c(n1)N(C(=C)Nc1cc(NCCC)ccn1)C1CCN2C1
InChIInChI=1S/C24H30F3N7/c1-5-10-28-18-8-11-29-22(13-18)31-17(4)34-19-9-12-33(14-19)21-7-6-20(32-23(21)34)15(2)30-16(3)24(25,26)27/h6-8,11,13,16,19,30H,2,4-5,9-10,12,14H2,1,3H3,(H2,28,29,31)/t16-,19?/m1/s1
InChIKeyAVFLBHZEPZOVDY-VTBWFHPJSA-N
MW473.55 g/mol
LogP4.79
Rot. Bonds9

About 4-N-propyl-2-N-[1-[5-[1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]ethenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyridine-2,4-diamine

4-N-propyl-2-N-[1-[5-[1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]ethenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyridine-2,4-diamine (PubChem CID 155001902) has the molecular formula C24H30F3N7 and a molecular weight of 473.55 g/mol. Its IUPAC name is 4-N-propyl-2-N-[1-[5-[1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]ethenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-propyl-2-N-[1-[5-[1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]ethenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyridine-2,4-diamine
PubChem CID155001902
Molecular FormulaC24H30F3N7
Molecular Weight473.55 g/mol
Exact Mass473.25
IUPAC Name4-N-propyl-2-N-[1-[5-[1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]ethenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyridine-2,4-diamine
SMILESC=C(N[C@H](C)C(F)(F)F)c1ccc2c(n1)N(C(=C)Nc1cc(NCCC)ccn1)C1CCN2C1
InChIInChI=1S/C24H30F3N7/c1-5-10-28-18-8-11-29-22(13-18)31-17(4)34-19-9-12-33(14-19)21-7-6-20(32-23(21)34)15(2)30-16(3)24(25,26)27/h6-8,11,13,16,19,30H,2,4-5,9-10,12,14H2,1,3H3,(H2,28,29,31)/t16-,19?/m1/s1
InChIKeyAVFLBHZEPZOVDY-VTBWFHPJSA-N
XLogP4.79
TPSA68.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-N-propyl-2-N-[1-[5-[1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]ethenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyridine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-propyl-2-N-[1-[5-[1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]ethenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyridine-2,4-diamine?
The IUPAC name of 4-N-propyl-2-N-[1-[5-[1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]ethenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyridine-2,4-diamine (CID 155001902) is 4-N-propyl-2-N-[1-[5-[1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]ethenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyridine-2,4-diamine.
What is the SMILES notation for 4-N-propyl-2-N-[1-[5-[1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]ethenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyridine-2,4-diamine?
The canonical SMILES for 4-N-propyl-2-N-[1-[5-[1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]ethenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyridine-2,4-diamine is C=C(N[C@H](C)C(F)(F)F)c1ccc2c(n1)N(C(=C)Nc1cc(NCCC)ccn1)C1CCN2C1.
What is the InChIKey of 4-N-propyl-2-N-[1-[5-[1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]ethenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyridine-2,4-diamine?
The InChIKey is AVFLBHZEPZOVDY-VTBWFHPJSA-N. The full InChI is InChI=1S/C24H30F3N7/c1-5-10-28-18-8-11-29-22(13-18)31-17(4)34-19-9-12-33(14-19)21-7-6-20(32-23(21)34)15(2)30-16(3)24(25,26)27/h6-8,11,13,16,19,30H,2,4-5,9-10,12,14H2,1,3H3,(H2,28,29,31)/t16-,19?/m1/s1.
What are the key properties of 4-N-propyl-2-N-[1-[5-[1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]ethenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyridine-2,4-diamine?
4-N-propyl-2-N-[1-[5-[1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]ethenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyridine-2,4-diamine has a molecular weight of 473.55 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-propyl-2-N-[1-[5-[1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]ethenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyridine-2,4-diamine is sourced from PubChem (CID 155001902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).