N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)

C30H26F9N7O5 — CID 117075706

IUPACN-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3[nH]nc(C4=CCNCC4)c3c2)ncc1C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24F3N7O.2C2HF3O2/c1-30-25(37)17-4-2-3-5-20(17)34-22-13-23(32-14-19(22)26(27,28)29)33-16-6-7-21-18(12-16)24(36-35-21)15-8-10-31-11-9-15;2*3-2(4,5)1(6)7/h2-8,12-14,31H,9-11H2,1H3,(H,30,37)(H,35,36)(H2,32,33,34);2*(H,6,7)
InChIKeyPGDXRWVJTLINIQ-UHFFFAOYSA-N
MW735.56 g/mol
LogP6.47
Rot. Bonds6

About N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)

N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117075706) has the molecular formula C30H26F9N7O5 and a molecular weight of 735.56 g/mol. Its IUPAC name is N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117075706
Molecular FormulaC30H26F9N7O5
Molecular Weight735.56 g/mol
Exact Mass735.19
IUPAC NameN-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3[nH]nc(C4=CCNCC4)c3c2)ncc1C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24F3N7O.2C2HF3O2/c1-30-25(37)17-4-2-3-5-20(17)34-22-13-23(32-14-19(22)26(27,28)29)33-16-6-7-21-18(12-16)24(36-35-21)15-8-10-31-11-9-15;2*3-2(4,5)1(6)7/h2-8,12-14,31H,9-11H2,1H3,(H,30,37)(H,35,36)(H2,32,33,34);2*(H,6,7)
InChIKeyPGDXRWVJTLINIQ-UHFFFAOYSA-N
XLogP6.47
TPSA181.36 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.56
LogP ≤ 56.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 117075706) is N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)c1ccccc1Nc1cc(Nc2ccc3[nH]nc(C4=CCNCC4)c3c2)ncc1C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PGDXRWVJTLINIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O.2C2HF3O2/c1-30-25(37)17-4-2-3-5-20(17)34-22-13-23(32-14-19(22)26(27,28)29)33-16-6-7-21-18(12-16)24(36-35-21)15-8-10-31-11-9-15;2*3-2(4,5)1(6)7/h2-8,12-14,31H,9-11H2,1H3,(H,30,37)(H,35,36)(H2,32,33,34);2*(H,6,7).
What are the key properties of N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)?
N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 735.56 g/mol, XLogP of 6.47, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117075706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).