2-[[4-[4-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,6,6-trimethyloxan-2-yl]methyl]-N-[7-[4-(1-methoxyethyl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide

C48H56F2N10O8S2 — CID 134455360

IUPAC2-[[4-[4-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,6,6-trimethyloxan-2-yl]methyl]-N-[7-[4-(1-methoxyethyl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
SMILESCOC(C)c1ccc(Nc2cc(NC(=O)C3CC3CC3(C)CC(c4ccc(Nc5cc(NC(=O)C6CC6)nc6nc(C(F)F)[nH]c56)c(S(C)(=O)=O)c4)CC(C)(C)O3)nc3nc(C)[nH]c23)c(S(C)(=O)=O)c1
InChIInChI=1S/C48H56F2N10O8S2/c1-23(67-6)26-11-13-31(35(16-26)69(7,63)64)53-33-18-38(55-42-39(33)51-24(2)52-42)58-46(62)30-15-28(30)21-48(5)22-29(20-47(3,4)68-48)27-12-14-32(36(17-27)70(8,65)66)54-34-19-37(57-45(61)25-9-10-25)56-43-40(34)59-44(60-43)41(49)50/h11-14,16-19,23,25,28-30,41H,9-10,15,20-22H2,1-8H3,(H3,51,52,53,55,58,62)(H3,54,56,57,59,60,61)
InChIKeyJGCJOSARDXXSQA-UHFFFAOYSA-N
MW1003.17 g/mol
LogP8.92
Rot. Bonds16

About 2-[[4-[4-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,6,6-trimethyloxan-2-yl]methyl]-N-[7-[4-(1-methoxyethyl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide

2-[[4-[4-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,6,6-trimethyloxan-2-yl]methyl]-N-[7-[4-(1-methoxyethyl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (PubChem CID 134455360) has the molecular formula C48H56F2N10O8S2 and a molecular weight of 1003.17 g/mol. Its IUPAC name is 2-[[4-[4-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,6,6-trimethyloxan-2-yl]methyl]-N-[7-[4-(1-methoxyethyl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[[4-[4-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,6,6-trimethyloxan-2-yl]methyl]-N-[7-[4-(1-methoxyethyl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
PubChem CID134455360
Molecular FormulaC48H56F2N10O8S2
Molecular Weight1003.17 g/mol
Exact Mass1002.37
IUPAC Name2-[[4-[4-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,6,6-trimethyloxan-2-yl]methyl]-N-[7-[4-(1-methoxyethyl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
SMILESCOC(C)c1ccc(Nc2cc(NC(=O)C3CC3CC3(C)CC(c4ccc(Nc5cc(NC(=O)C6CC6)nc6nc(C(F)F)[nH]c56)c(S(C)(=O)=O)c4)CC(C)(C)O3)nc3nc(C)[nH]c23)c(S(C)(=O)=O)c1
InChIInChI=1S/C48H56F2N10O8S2/c1-23(67-6)26-11-13-31(35(16-26)69(7,63)64)53-33-18-38(55-42-39(33)51-24(2)52-42)58-46(62)30-15-28(30)21-48(5)22-29(20-47(3,4)68-48)27-12-14-32(36(17-27)70(8,65)66)54-34-19-37(57-45(61)25-9-10-25)56-43-40(34)59-44(60-43)41(49)50/h11-14,16-19,23,25,28-30,41H,9-10,15,20-22H2,1-8H3,(H3,51,52,53,55,58,62)(H3,54,56,57,59,60,61)
InChIKeyJGCJOSARDXXSQA-UHFFFAOYSA-N
XLogP8.92
TPSA252.14 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001003.17
LogP ≤ 58.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 2-[[4-[4-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,6,6-trimethyloxan-2-yl]methyl]-N-[7-[4-(1-methoxyethyl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,6,6-trimethyloxan-2-yl]methyl]-N-[7-[4-(1-methoxyethyl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of 2-[[4-[4-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,6,6-trimethyloxan-2-yl]methyl]-N-[7-[4-(1-methoxyethyl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (CID 134455360) is 2-[[4-[4-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,6,6-trimethyloxan-2-yl]methyl]-N-[7-[4-(1-methoxyethyl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-[[4-[4-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,6,6-trimethyloxan-2-yl]methyl]-N-[7-[4-(1-methoxyethyl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-[[4-[4-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,6,6-trimethyloxan-2-yl]methyl]-N-[7-[4-(1-methoxyethyl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is COC(C)c1ccc(Nc2cc(NC(=O)C3CC3CC3(C)CC(c4ccc(Nc5cc(NC(=O)C6CC6)nc6nc(C(F)F)[nH]c56)c(S(C)(=O)=O)c4)CC(C)(C)O3)nc3nc(C)[nH]c23)c(S(C)(=O)=O)c1.
What is the InChIKey of 2-[[4-[4-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,6,6-trimethyloxan-2-yl]methyl]-N-[7-[4-(1-methoxyethyl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
The InChIKey is JGCJOSARDXXSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56F2N10O8S2/c1-23(67-6)26-11-13-31(35(16-26)69(7,63)64)53-33-18-38(55-42-39(33)51-24(2)52-42)58-46(62)30-15-28(30)21-48(5)22-29(20-47(3,4)68-48)27-12-14-32(36(17-27)70(8,65)66)54-34-19-37(57-45(61)25-9-10-25)56-43-40(34)59-44(60-43)41(49)50/h11-14,16-19,23,25,28-30,41H,9-10,15,20-22H2,1-8H3,(H3,51,52,53,55,58,62)(H3,54,56,57,59,60,61).
What are the key properties of 2-[[4-[4-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,6,6-trimethyloxan-2-yl]methyl]-N-[7-[4-(1-methoxyethyl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
2-[[4-[4-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,6,6-trimethyloxan-2-yl]methyl]-N-[7-[4-(1-methoxyethyl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide has a molecular weight of 1003.17 g/mol, XLogP of 8.92, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,6,6-trimethyloxan-2-yl]methyl]-N-[7-[4-(1-methoxyethyl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134455360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).