2-[(5R)-5-[4-[[5-(cyclopropanecarbonylamino)-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,2-dimethyloxolan-3-yl]-N-[7-[4-[(2S)-4-[2-[[2-(difluoromethyl)-7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]cyclopropyl]-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide

C71H77F4N15O12S3 — CID 134456175

IUPAC2-[(5R)-5-[4-[[5-(cyclopropanecarbonylamino)-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,2-dimethyloxolan-3-yl]-N-[7-[4-[(2S)-4-[2-[[2-(difluoromethyl)-7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]cyclopropyl]-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
SMILESCc1nc2nc(NC(=O)C3CC3)cc(Nc3ccc([C@H]4CC(C5CC5C(=O)Nc5cc(Nc6ccc([C@@H]7CC(C8CC8C(=O)Nc8cc(Nc9ccc([C@H]%10CCC(F)(F)CO%10)cc9S(C)(=O)=O)c9[nH]c(C(F)F)nc9n8)C(C)(C)O7)cc6S(C)(=O)=O)c6[nH]c(C)nc6n5)C(C)(C)O4)cc3S(C)(=O)=O)c2[nH]1
InChIInChI=1S/C71H77F4N15O12S3/c1-31-76-58-46(27-55(83-62(58)78-31)86-66(91)33-10-11-33)80-44-16-13-35(21-53(44)104(8,96)97)50-25-41(69(3,4)101-50)37-23-39(37)67(92)87-56-28-47(59-63(84-56)79-32(2)77-59)81-45-17-14-36(22-54(45)105(9,98)99)51-26-42(70(5,6)102-51)38-24-40(38)68(93)88-57-29-48(60-64(85-57)90-65(89-60)61(72)73)82-43-15-12-34(20-52(43)103(7,94)95)49-18-19-71(74,75)30-100-49/h12-17,20-22,27-29,33,37-42,49-51,61H,10-11,18-19,23-26,30H2,1-9H3,(H3,76,78,80,83,86,91)(H3,77,79,81,84,87,92)(H3,82,85,88,89,90,93)/t37?,38?,39?,40?,41?,42?,49-,50-,51+/m1/s1
InChIKeyNLUSPAQPYZUUEJ-VLQCDJDKSA-N
MW1504.68 g/mol
LogP12.59
Rot. Bonds21

About 2-[(5R)-5-[4-[[5-(cyclopropanecarbonylamino)-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,2-dimethyloxolan-3-yl]-N-[7-[4-[(2S)-4-[2-[[2-(difluoromethyl)-7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]cyclopropyl]-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide

2-[(5R)-5-[4-[[5-(cyclopropanecarbonylamino)-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,2-dimethyloxolan-3-yl]-N-[7-[4-[(2S)-4-[2-[[2-(difluoromethyl)-7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]cyclopropyl]-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (PubChem CID 134456175) has the molecular formula C71H77F4N15O12S3 and a molecular weight of 1504.68 g/mol. Its IUPAC name is 2-[(5R)-5-[4-[[5-(cyclopropanecarbonylamino)-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,2-dimethyloxolan-3-yl]-N-[7-[4-[(2S)-4-[2-[[2-(difluoromethyl)-7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]cyclopropyl]-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[(5R)-5-[4-[[5-(cyclopropanecarbonylamino)-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,2-dimethyloxolan-3-yl]-N-[7-[4-[(2S)-4-[2-[[2-(difluoromethyl)-7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]cyclopropyl]-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
PubChem CID134456175
Molecular FormulaC71H77F4N15O12S3
Molecular Weight1504.68 g/mol
Exact Mass1503.50
IUPAC Name2-[(5R)-5-[4-[[5-(cyclopropanecarbonylamino)-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,2-dimethyloxolan-3-yl]-N-[7-[4-[(2S)-4-[2-[[2-(difluoromethyl)-7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]cyclopropyl]-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
SMILESCc1nc2nc(NC(=O)C3CC3)cc(Nc3ccc([C@H]4CC(C5CC5C(=O)Nc5cc(Nc6ccc([C@@H]7CC(C8CC8C(=O)Nc8cc(Nc9ccc([C@H]%10CCC(F)(F)CO%10)cc9S(C)(=O)=O)c9[nH]c(C(F)F)nc9n8)C(C)(C)O7)cc6S(C)(=O)=O)c6[nH]c(C)nc6n5)C(C)(C)O4)cc3S(C)(=O)=O)c2[nH]1
InChIInChI=1S/C71H77F4N15O12S3/c1-31-76-58-46(27-55(83-62(58)78-31)86-66(91)33-10-11-33)80-44-16-13-35(21-53(44)104(8,96)97)50-25-41(69(3,4)101-50)37-23-39(37)67(92)87-56-28-47(59-63(84-56)79-32(2)77-59)81-45-17-14-36(22-54(45)105(9,98)99)51-26-42(70(5,6)102-51)38-24-40(38)68(93)88-57-29-48(60-64(85-57)90-65(89-60)61(72)73)82-43-15-12-34(20-52(43)103(7,94)95)49-18-19-71(74,75)30-100-49/h12-17,20-22,27-29,33,37-42,49-51,61H,10-11,18-19,23-26,30H2,1-9H3,(H3,76,78,80,83,86,91)(H3,77,79,81,84,87,92)(H3,82,85,88,89,90,93)/t37?,38?,39?,40?,41?,42?,49-,50-,51+/m1/s1
InChIKeyNLUSPAQPYZUUEJ-VLQCDJDKSA-N
XLogP12.59
TPSA378.21 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001504.68
LogP ≤ 512.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze 2-[(5R)-5-[4-[[5-(cyclopropanecarbonylamino)-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,2-dimethyloxolan-3-yl]-N-[7-[4-[(2S)-4-[2-[[2-(difluoromethyl)-7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]cyclopropyl]-5,5-dimethyloxolan-2-yl]-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-[(5R)-5-[4-[[5-(cyclopropanecarbonylamino)-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,2-dimethyloxolan-3-yl]-N-[7-[4-[(2S)-4-[2-[[2-(difluoromethyl)-7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]cyclopropyl]-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of 2-[(5R)-5-[4-[[5-(cyclopropanecarbonylamino)-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,2-dimethyloxolan-3-yl]-N-[7-[4-[(2S)-4-[2-[[2-(difluoromethyl)-7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]cyclopropyl]-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (CID 134456175) is 2-[(5R)-5-[4-[[5-(cyclopropanecarbonylamino)-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,2-dimethyloxolan-3-yl]-N-[7-[4-[(2S)-4-[2-[[2-(difluoromethyl)-7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]cyclopropyl]-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-[(5R)-5-[4-[[5-(cyclopropanecarbonylamino)-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,2-dimethyloxolan-3-yl]-N-[7-[4-[(2S)-4-[2-[[2-(difluoromethyl)-7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]cyclopropyl]-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-[(5R)-5-[4-[[5-(cyclopropanecarbonylamino)-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,2-dimethyloxolan-3-yl]-N-[7-[4-[(2S)-4-[2-[[2-(difluoromethyl)-7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]cyclopropyl]-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is Cc1nc2nc(NC(=O)C3CC3)cc(Nc3ccc([C@H]4CC(C5CC5C(=O)Nc5cc(Nc6ccc([C@@H]7CC(C8CC8C(=O)Nc8cc(Nc9ccc([C@H]%10CCC(F)(F)CO%10)cc9S(C)(=O)=O)c9[nH]c(C(F)F)nc9n8)C(C)(C)O7)cc6S(C)(=O)=O)c6[nH]c(C)nc6n5)C(C)(C)O4)cc3S(C)(=O)=O)c2[nH]1.
What is the InChIKey of 2-[(5R)-5-[4-[[5-(cyclopropanecarbonylamino)-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,2-dimethyloxolan-3-yl]-N-[7-[4-[(2S)-4-[2-[[2-(difluoromethyl)-7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]cyclopropyl]-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
The InChIKey is NLUSPAQPYZUUEJ-VLQCDJDKSA-N. The full InChI is InChI=1S/C71H77F4N15O12S3/c1-31-76-58-46(27-55(83-62(58)78-31)86-66(91)33-10-11-33)80-44-16-13-35(21-53(44)104(8,96)97)50-25-41(69(3,4)101-50)37-23-39(37)67(92)87-56-28-47(59-63(84-56)79-32(2)77-59)81-45-17-14-36(22-54(45)105(9,98)99)51-26-42(70(5,6)102-51)38-24-40(38)68(93)88-57-29-48(60-64(85-57)90-65(89-60)61(72)73)82-43-15-12-34(20-52(43)103(7,94)95)49-18-19-71(74,75)30-100-49/h12-17,20-22,27-29,33,37-42,49-51,61H,10-11,18-19,23-26,30H2,1-9H3,(H3,76,78,80,83,86,91)(H3,77,79,81,84,87,92)(H3,82,85,88,89,90,93)/t37?,38?,39?,40?,41?,42?,49-,50-,51+/m1/s1.
What are the key properties of 2-[(5R)-5-[4-[[5-(cyclopropanecarbonylamino)-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,2-dimethyloxolan-3-yl]-N-[7-[4-[(2S)-4-[2-[[2-(difluoromethyl)-7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]cyclopropyl]-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
2-[(5R)-5-[4-[[5-(cyclopropanecarbonylamino)-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,2-dimethyloxolan-3-yl]-N-[7-[4-[(2S)-4-[2-[[2-(difluoromethyl)-7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]cyclopropyl]-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide has a molecular weight of 1504.68 g/mol, XLogP of 12.59, 21 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-5-[4-[[5-(cyclopropanecarbonylamino)-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,2-dimethyloxolan-3-yl]-N-[7-[4-[(2S)-4-[2-[[2-(difluoromethyl)-7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]cyclopropyl]-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134456175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).