N-[2-[5-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-3-pyridinyl]propyl]-6-(1H-indol-6-ylamino)-4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrilium

C42H32F3N12O+ — CID 164538895

IUPACN-[2-[5-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-3-pyridinyl]propyl]-6-(1H-indol-6-ylamino)-4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrilium
SMILESCC(C[N+]#Cc1cc(Nc2ccc(OC(F)(F)F)nc2)cc(Nc2ccc3cc[nH]c3c2)n1)c1cncc(Nc2cc(C#N)nc(Nc3ccc4cc[nH]c4c3)c2)c1
InChIInChI=1S/C42H31F3N12O/c1-25(28-12-35(22-48-21-28)53-32-13-34(19-46)56-39(17-32)54-29-4-2-26-8-10-49-37(26)15-29)20-47-23-36-14-33(52-31-6-7-41(51-24-31)58-42(43,44)45)18-40(57-36)55-30-5-3-27-9-11-50-38(27)16-30/h2-18,21-22,24-25,52,57H,20H2,1H3,(H3,49,50,53,54,55,56)/p+1
InChIKeyBCAVGUGDWAUMBM-UHFFFAOYSA-O
MW777.80 g/mol
LogP10.46
Rot. Bonds11

About N-[2-[5-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-3-pyridinyl]propyl]-6-(1H-indol-6-ylamino)-4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrilium

N-[2-[5-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-3-pyridinyl]propyl]-6-(1H-indol-6-ylamino)-4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrilium (PubChem CID 164538895) has the molecular formula C42H32F3N12O+ and a molecular weight of 777.80 g/mol. Its IUPAC name is N-[2-[5-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-3-pyridinyl]propyl]-6-(1H-indol-6-ylamino)-4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrilium.

Molecular Properties

Compound NameN-[2-[5-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-3-pyridinyl]propyl]-6-(1H-indol-6-ylamino)-4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrilium
PubChem CID164538895
Molecular FormulaC42H32F3N12O+
Molecular Weight777.80 g/mol
Exact Mass777.28
IUPAC NameN-[2-[5-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-3-pyridinyl]propyl]-6-(1H-indol-6-ylamino)-4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrilium
SMILESCC(C[N+]#Cc1cc(Nc2ccc(OC(F)(F)F)nc2)cc(Nc2ccc3cc[nH]c3c2)n1)c1cncc(Nc2cc(C#N)nc(Nc3ccc4cc[nH]c4c3)c2)c1
InChIInChI=1S/C42H31F3N12O/c1-25(28-12-35(22-48-21-28)53-32-13-34(19-46)56-39(17-32)54-29-4-2-26-8-10-49-37(26)15-29)20-47-23-36-14-33(52-31-6-7-41(51-24-31)58-42(43,44)45)18-40(57-36)55-30-5-3-27-9-11-50-38(27)16-30/h2-18,21-22,24-25,52,57H,20H2,1H3,(H3,49,50,53,54,55,56)/p+1
InChIKeyBCAVGUGDWAUMBM-UHFFFAOYSA-O
XLogP10.46
TPSA168.64 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.80
LogP ≤ 510.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[2-[5-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-3-pyridinyl]propyl]-6-(1H-indol-6-ylamino)-4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrilium with MolForge

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Related Compounds

4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile
CID 164538897
4-(2-cyclopropylethoxy)-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile
CID 175628729
N-[5-(trifluoromethoxy)-2-pyridinyl]-1H-indol-6-amine
CID 155412381
6-[(4-chloro-1H-indol-6-yl)amino]-4-[3-chloro-5-(trifluoromethoxy)anilino]pyridine-2-carbonitrile
CID 164538848
4-[(3,5-difluorophenyl)methoxy]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile
CID 171850814
6-(1H-indol-6-ylamino)-4-[[2-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbonitrile
CID 171850947
6-(1H-indol-6-ylamino)-4-[2-(2-methyl-1,3-thiazol-5-yl)ethoxy]pyridine-2-carbonitrile
CID 171850799
6-(1H-indol-6-ylamino)-4-[3-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile
CID 171850841
4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile
CID 171850779
6-(1H-indol-6-ylamino)-4-[(1-methylindazol-5-yl)methoxy]pyridine-2-carbonitrile
CID 171850912
6-(1H-indol-6-ylamino)-4-(2,3,5-trifluorophenoxy)pyridine-2-carbonitrile
CID 171850874
6-[(3-fluoro-1H-indol-6-yl)amino]-4-[2-[4-(trifluoromethyl)phenyl]propoxy]pyridine-2-carbonitrile
CID 171850898

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-3-pyridinyl]propyl]-6-(1H-indol-6-ylamino)-4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrilium?
The IUPAC name of N-[2-[5-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-3-pyridinyl]propyl]-6-(1H-indol-6-ylamino)-4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrilium (CID 164538895) is N-[2-[5-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-3-pyridinyl]propyl]-6-(1H-indol-6-ylamino)-4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrilium.
What is the SMILES notation for N-[2-[5-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-3-pyridinyl]propyl]-6-(1H-indol-6-ylamino)-4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrilium?
The canonical SMILES for N-[2-[5-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-3-pyridinyl]propyl]-6-(1H-indol-6-ylamino)-4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrilium is CC(C[N+]#Cc1cc(Nc2ccc(OC(F)(F)F)nc2)cc(Nc2ccc3cc[nH]c3c2)n1)c1cncc(Nc2cc(C#N)nc(Nc3ccc4cc[nH]c4c3)c2)c1.
What is the InChIKey of N-[2-[5-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-3-pyridinyl]propyl]-6-(1H-indol-6-ylamino)-4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrilium?
The InChIKey is BCAVGUGDWAUMBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H31F3N12O/c1-25(28-12-35(22-48-21-28)53-32-13-34(19-46)56-39(17-32)54-29-4-2-26-8-10-49-37(26)15-29)20-47-23-36-14-33(52-31-6-7-41(51-24-31)58-42(43,44)45)18-40(57-36)55-30-5-3-27-9-11-50-38(27)16-30/h2-18,21-22,24-25,52,57H,20H2,1H3,(H3,49,50,53,54,55,56)/p+1.
What are the key properties of N-[2-[5-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-3-pyridinyl]propyl]-6-(1H-indol-6-ylamino)-4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrilium?
N-[2-[5-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-3-pyridinyl]propyl]-6-(1H-indol-6-ylamino)-4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrilium has a molecular weight of 777.80 g/mol, XLogP of 10.46, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-3-pyridinyl]propyl]-6-(1H-indol-6-ylamino)-4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrilium is sourced from PubChem (CID 164538895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).