2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-3-methyl-N-[3-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]imidazo[4,5-b]pyridine-6-carboxamide

C33H33Cl2F6N7O3 — CID 57378795

IUPAC2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-3-methyl-N-[3-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]imidazo[4,5-b]pyridine-6-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3cccc(OC(F)(F)F)c3)c(N3CCC(C(F)(F)F)CC3)nc21
InChIInChI=1S/C33H33Cl2F6N7O3/c1-31(2,3)29(50)42-16-17-8-9-22(34)25(24(17)35)45-30-44-23-15-21(28(49)43-19-6-5-7-20(14-19)51-33(39,40)41)26(46-27(23)47(30)4)48-12-10-18(11-13-48)32(36,37)38/h5-9,14-15,18H,10-13,16H2,1-4H3,(H,42,50)(H,43,49)(H,44,45)
InChIKeyZGIYPJQSQIQCCU-UHFFFAOYSA-N
MW760.57 g/mol
LogP8.61
Rot. Bonds8

About 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-3-methyl-N-[3-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]imidazo[4,5-b]pyridine-6-carboxamide

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-3-methyl-N-[3-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 57378795) has the molecular formula C33H33Cl2F6N7O3 and a molecular weight of 760.57 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-3-methyl-N-[3-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-3-methyl-N-[3-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID57378795
Molecular FormulaC33H33Cl2F6N7O3
Molecular Weight760.57 g/mol
Exact Mass759.19
IUPAC Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-3-methyl-N-[3-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]imidazo[4,5-b]pyridine-6-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3cccc(OC(F)(F)F)c3)c(N3CCC(C(F)(F)F)CC3)nc21
InChIInChI=1S/C33H33Cl2F6N7O3/c1-31(2,3)29(50)42-16-17-8-9-22(34)25(24(17)35)45-30-44-23-15-21(28(49)43-19-6-5-7-20(14-19)51-33(39,40)41)26(46-27(23)47(30)4)48-12-10-18(11-13-48)32(36,37)38/h5-9,14-15,18H,10-13,16H2,1-4H3,(H,42,50)(H,43,49)(H,44,45)
InChIKeyZGIYPJQSQIQCCU-UHFFFAOYSA-N
XLogP8.61
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.57
LogP ≤ 58.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-3-methyl-N-[3-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]imidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-3-methyl-N-[3-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]imidazo[4,5-b]pyridine-6-carboxamide (CID 57378795) is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-3-methyl-N-[3-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]imidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-3-methyl-N-[3-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]imidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-3-methyl-N-[3-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]imidazo[4,5-b]pyridine-6-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3cccc(OC(F)(F)F)c3)c(N3CCC(C(F)(F)F)CC3)nc21.
What is the InChIKey of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-3-methyl-N-[3-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is ZGIYPJQSQIQCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2F6N7O3/c1-31(2,3)29(50)42-16-17-8-9-22(34)25(24(17)35)45-30-44-23-15-21(28(49)43-19-6-5-7-20(14-19)51-33(39,40)41)26(46-27(23)47(30)4)48-12-10-18(11-13-48)32(36,37)38/h5-9,14-15,18H,10-13,16H2,1-4H3,(H,42,50)(H,43,49)(H,44,45).
What are the key properties of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-3-methyl-N-[3-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]imidazo[4,5-b]pyridine-6-carboxamide?
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-3-methyl-N-[3-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 760.57 g/mol, XLogP of 8.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-3-methyl-N-[3-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 57378795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).