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

C31H27F9N6O5 — CID 117075687

IUPACN-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3[nH]cc(C4=CCNCC4)c3c2)ncc1C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25F3N6O.2C2HF3O2/c1-31-26(37)18-4-2-3-5-23(18)36-24-13-25(34-15-21(24)27(28,29)30)35-17-6-7-22-19(12-17)20(14-33-22)16-8-10-32-11-9-16;2*3-2(4,5)1(6)7/h2-8,12-15,32-33H,9-11H2,1H3,(H,31,37)(H2,34,35,36);2*(H,6,7)
InChIKeyFZNZLKZTLRLMMP-UHFFFAOYSA-N
MW734.58 g/mol
LogP7.07
Rot. Bonds6

About N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-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-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117075687) has the molecular formula C31H27F9N6O5 and a molecular weight of 734.58 g/mol. Its IUPAC name is N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-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-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117075687
Molecular FormulaC31H27F9N6O5
Molecular Weight734.58 g/mol
Exact Mass734.19
IUPAC NameN-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3[nH]cc(C4=CCNCC4)c3c2)ncc1C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25F3N6O.2C2HF3O2/c1-31-26(37)18-4-2-3-5-23(18)36-24-13-25(34-15-21(24)27(28,29)30)35-17-6-7-22-19(12-17)20(14-33-22)16-8-10-32-11-9-16;2*3-2(4,5)1(6)7/h2-8,12-15,32-33H,9-11H2,1H3,(H,31,37)(H2,34,35,36);2*(H,6,7)
InChIKeyFZNZLKZTLRLMMP-UHFFFAOYSA-N
XLogP7.07
TPSA168.47 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.58
LogP ≤ 57.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-((5-(Trifluoroacetylamino)-2-indolyl)carbonyl)-4-(3-(isopropylamino)-2-pyridinyl)piperazine
CID 454730
7-{[(1r,2s)-2-Aminocyclohexyl]amino}-5-(1h-Indol-7-Ylamino)pyrido[4,3-D]pyrimidin-4(3h)-One
CID 135566923
(E)-N-(3-((6-(1H-Indol-3-yl)pyrimidin-4-yl)amino)phenyl)-4-(4-(dimethylamino)but-2-enamido)benzamide
CID 134451950
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(2-pyridyl)-1H-indole-7-carboxamide
CID 507860
7-(2-Aminopyrimidin-5-yl)-1-{[(1r)-1-cyclopropyl-2,2,2-trifluoroethyl]amino}-5h-pyrido[4,3-b]indole-4-carboxamide
CID 42622934
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indol-4-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136056544
4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 145962765
N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 53361481
2-[(2-{[4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218594
2-[(2-{[2-fluoro-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218595
2-[(2-{[4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)-2-(trifluoromethyl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218596
2-(3-fluoropyridin-1-ium-1-yl)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaen-17-yl)acetamide
CID 72196920

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-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-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 117075687) is N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-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-indol-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-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)c1ccccc1Nc1cc(Nc2ccc3[nH]cc(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-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FZNZLKZTLRLMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O.2C2HF3O2/c1-31-26(37)18-4-2-3-5-23(18)36-24-13-25(34-15-21(24)27(28,29)30)35-17-6-7-22-19(12-17)20(14-33-22)16-8-10-32-11-9-16;2*3-2(4,5)1(6)7/h2-8,12-15,32-33H,9-11H2,1H3,(H,31,37)(H2,34,35,36);2*(H,6,7).
What are the key properties of N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-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-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 734.58 g/mol, XLogP of 7.07, 6 rotatable bonds, 7 hydrogen bond donors, and 7 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-indol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117075687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).