4-N-pyridin-2-yl-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-5-(trifluoromethyl)pyridine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)

C28H23F9N6O4 — CID 117075707

IUPAC4-N-pyridin-2-yl-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-5-(trifluoromethyl)pyridine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESFC(F)(F)c1cnc(Nc2ccc3[nH]cc(C4=CCNCC4)c3c2)cc1Nc1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H21F3N6.2C2HF3O2/c25-24(26,27)19-14-31-23(12-21(19)33-22-3-1-2-8-29-22)32-16-4-5-20-17(11-16)18(13-30-20)15-6-9-28-10-7-15;2*3-2(4,5)1(6)7/h1-6,8,11-14,28,30H,7,9-10H2,(H2,29,31,32,33);2*(H,6,7)
InChIKeyTVBNFHOQJULRFO-UHFFFAOYSA-N
MW678.51 g/mol
LogP7.11
Rot. Bonds5

About 4-N-pyridin-2-yl-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-5-(trifluoromethyl)pyridine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)

4-N-pyridin-2-yl-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-5-(trifluoromethyl)pyridine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117075707) has the molecular formula C28H23F9N6O4 and a molecular weight of 678.51 g/mol. Its IUPAC name is 4-N-pyridin-2-yl-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-5-(trifluoromethyl)pyridine-2,4-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-N-pyridin-2-yl-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-5-(trifluoromethyl)pyridine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117075707
Molecular FormulaC28H23F9N6O4
Molecular Weight678.51 g/mol
Exact Mass678.16
IUPAC Name4-N-pyridin-2-yl-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-5-(trifluoromethyl)pyridine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESFC(F)(F)c1cnc(Nc2ccc3[nH]cc(C4=CCNCC4)c3c2)cc1Nc1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H21F3N6.2C2HF3O2/c25-24(26,27)19-14-31-23(12-21(19)33-22-3-1-2-8-29-22)32-16-4-5-20-17(11-16)18(13-30-20)15-6-9-28-10-7-15;2*3-2(4,5)1(6)7/h1-6,8,11-14,28,30H,7,9-10H2,(H2,29,31,32,33);2*(H,6,7)
InChIKeyTVBNFHOQJULRFO-UHFFFAOYSA-N
XLogP7.11
TPSA152.26 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.51
LogP ≤ 57.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-pyridin-2-yl-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-5-(trifluoromethyl)pyridine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-N-pyridin-2-yl-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-5-(trifluoromethyl)pyridine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) (CID 117075707) is 4-N-pyridin-2-yl-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-5-(trifluoromethyl)pyridine-2,4-diamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-N-pyridin-2-yl-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-5-(trifluoromethyl)pyridine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-N-pyridin-2-yl-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-5-(trifluoromethyl)pyridine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) is FC(F)(F)c1cnc(Nc2ccc3[nH]cc(C4=CCNCC4)c3c2)cc1Nc1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-pyridin-2-yl-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-5-(trifluoromethyl)pyridine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is TVBNFHOQJULRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6.2C2HF3O2/c25-24(26,27)19-14-31-23(12-21(19)33-22-3-1-2-8-29-22)32-16-4-5-20-17(11-16)18(13-30-20)15-6-9-28-10-7-15;2*3-2(4,5)1(6)7/h1-6,8,11-14,28,30H,7,9-10H2,(H2,29,31,32,33);2*(H,6,7).
What are the key properties of 4-N-pyridin-2-yl-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-5-(trifluoromethyl)pyridine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
4-N-pyridin-2-yl-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-5-(trifluoromethyl)pyridine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 678.51 g/mol, XLogP of 7.11, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-pyridin-2-yl-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-5-(trifluoromethyl)pyridine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117075707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).