7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methyl-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine

C27H30ClF3N9O2+ — CID 164560243

IUPAC7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methyl-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine
SMILES[H]/N=C/C(Oc1cnc2nc(Nc3cc(OC[C@@H]4CCCN4C)cc(C(F)(F)F)c3)n(C)c2c1Cl)=C1/C=NC(NC)=C[NH2+]1
InChIInChI=1S/C27H29ClF3N9O2/c1-33-22-13-34-19(11-35-22)20(10-32)42-21-12-36-25-24(23(21)28)40(3)26(38-25)37-16-7-15(27(29,30)31)8-18(9-16)41-14-17-5-4-6-39(17)2/h7-13,17,32-34H,4-6,14H2,1-3H3,(H,36,37,38)/p+1/b20-19+,32-10+/t17-/m0/s1
InChIKeyVZLVHXJRQJPPIN-BVOXFZTOSA-O
MW605.05 g/mol
LogP3.76
Rot. Bonds9

About 7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methyl-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine

7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methyl-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine (PubChem CID 164560243) has the molecular formula C27H30ClF3N9O2+ and a molecular weight of 605.05 g/mol. Its IUPAC name is 7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methyl-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine.

Molecular Properties

Compound Name7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methyl-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine
PubChem CID164560243
Molecular FormulaC27H30ClF3N9O2+
Molecular Weight605.05 g/mol
Exact Mass604.22
IUPAC Name7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methyl-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine
SMILES[H]/N=C/C(Oc1cnc2nc(Nc3cc(OC[C@@H]4CCCN4C)cc(C(F)(F)F)c3)n(C)c2c1Cl)=C1/C=NC(NC)=C[NH2+]1
InChIInChI=1S/C27H29ClF3N9O2/c1-33-22-13-34-19(11-35-22)20(10-32)42-21-12-36-25-24(23(21)28)40(3)26(38-25)37-16-7-15(27(29,30)31)8-18(9-16)41-14-17-5-4-6-39(17)2/h7-13,17,32-34H,4-6,14H2,1-3H3,(H,36,37,38)/p+1/b20-19+,32-10+/t17-/m0/s1
InChIKeyVZLVHXJRQJPPIN-BVOXFZTOSA-O
XLogP3.76
TPSA129.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.05
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one
CID 164559280
N-[5-[2-amino-1-[7-chloro-1-methyl-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide
CID 174018739
7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine
CID 164559691
6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine
CID 174018922
7-chloro-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxy-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine
CID 164559279
3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one
CID 164559940
6-[(E)-2-amino-1-(3-chloropyrazin-2-yl)ethenoxy]-N-[3-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-amine
CID 164559240
6-[2-amino-1-(3-chloropyrazin-2-yl)ethenoxy]-N-[3-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-amine
CID 164560037
1-[[3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]azetidin-3-ol
CID 164558813
7-chloro-1-methyl-N-[3-[(2S)-1-methylpyrrolidin-2-yl]-5-(trifluoromethyl)phenyl]-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine
CID 164560170
1-benzyl-3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one
CID 164559899
6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine
CID 164559692

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methyl-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine?
The IUPAC name of 7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methyl-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine (CID 164560243) is 7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methyl-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine.
What is the SMILES notation for 7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methyl-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine?
The canonical SMILES for 7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methyl-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine is [H]/N=C/C(Oc1cnc2nc(Nc3cc(OC[C@@H]4CCCN4C)cc(C(F)(F)F)c3)n(C)c2c1Cl)=C1/C=NC(NC)=C[NH2+]1.
What is the InChIKey of 7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methyl-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine?
The InChIKey is VZLVHXJRQJPPIN-BVOXFZTOSA-O. The full InChI is InChI=1S/C27H29ClF3N9O2/c1-33-22-13-34-19(11-35-22)20(10-32)42-21-12-36-25-24(23(21)28)40(3)26(38-25)37-16-7-15(27(29,30)31)8-18(9-16)41-14-17-5-4-6-39(17)2/h7-13,17,32-34H,4-6,14H2,1-3H3,(H,36,37,38)/p+1/b20-19+,32-10+/t17-/m0/s1.
What are the key properties of 7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methyl-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine?
7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methyl-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine has a molecular weight of 605.05 g/mol, XLogP of 3.76, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methyl-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 164560243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).