2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[(2R)-4-[3-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C47H61F2N11O6 — CID 166733821

IUPAC2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[(2R)-4-[3-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESCN(CC[C@@H]1CN(CCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2O)CCO1)CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1
InChIInChI=1S/C47H61F2N11O6/c1-56(19-16-34-26-58(20-21-65-34)18-3-4-29-9-12-37-39(22-29)57(2)47(64)60(37)38-13-14-41(61)54-45(38)63)25-31-7-10-33(11-8-31)59-27-35(42(55-59)43(48)49)52-44(62)36-28-66-46(53-36)32-15-17-50-40(23-32)51-24-30-5-6-30/h9,12,15,17,22-23,27-28,30-31,33-34,38,43,45,63H,3-8,10-11,13-14,16,18-21,24-26H2,1-2H3,(H,50,51)(H,52,62)(H,54,61)/t31?,33?,34-,38?,45?/m1/s1
InChIKeyXKBNMOZUOKBIHW-HDQGHDGWSA-N
MW914.07 g/mol
LogP5.75
Rot. Bonds18

About 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[(2R)-4-[3-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[(2R)-4-[3-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 166733821) has the molecular formula C47H61F2N11O6 and a molecular weight of 914.07 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[(2R)-4-[3-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[(2R)-4-[3-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
PubChem CID166733821
Molecular FormulaC47H61F2N11O6
Molecular Weight914.07 g/mol
Exact Mass913.48
IUPAC Name2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[(2R)-4-[3-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESCN(CC[C@@H]1CN(CCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2O)CCO1)CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1
InChIInChI=1S/C47H61F2N11O6/c1-56(19-16-34-26-58(20-21-65-34)18-3-4-29-9-12-37-39(22-29)57(2)47(64)60(37)38-13-14-41(61)54-45(38)63)25-31-7-10-33(11-8-31)59-27-35(42(55-59)43(48)49)52-44(62)36-28-66-46(53-36)32-15-17-50-40(23-32)51-24-30-5-6-30/h9,12,15,17,22-23,27-28,30-31,33-34,38,43,45,63H,3-8,10-11,13-14,16,18-21,24-26H2,1-2H3,(H,50,51)(H,52,62)(H,54,61)/t31?,33?,34-,38?,45?/m1/s1
InChIKeyXKBNMOZUOKBIHW-HDQGHDGWSA-N
XLogP5.75
TPSA189.84 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.07
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[(2R)-4-[3-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide with MolForge

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Related Compounds

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 166733760
2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 159208041
2-[2-[cyclopropyl(methyl)amino]-4-pyridinyl]-N-[1-[4-[[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]-3-propan-2-ylpyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 146598415
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 166733891
N-[3-(difluoromethyl)-1-[4-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
CID 138727371
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 166733690
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 157276918
2-[[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoic acid
CID 146599366
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 138695704
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 138727494
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2,2-dimethylpropoxy]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 138727198
2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]cyclobutyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 162108937

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[(2R)-4-[3-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[(2R)-4-[3-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 166733821) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[(2R)-4-[3-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[(2R)-4-[3-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[(2R)-4-[3-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is CN(CC[C@@H]1CN(CCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2O)CCO1)CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1.
What is the InChIKey of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[(2R)-4-[3-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is XKBNMOZUOKBIHW-HDQGHDGWSA-N. The full InChI is InChI=1S/C47H61F2N11O6/c1-56(19-16-34-26-58(20-21-65-34)18-3-4-29-9-12-37-39(22-29)57(2)47(64)60(37)38-13-14-41(61)54-45(38)63)25-31-7-10-33(11-8-31)59-27-35(42(55-59)43(48)49)52-44(62)36-28-66-46(53-36)32-15-17-50-40(23-32)51-24-30-5-6-30/h9,12,15,17,22-23,27-28,30-31,33-34,38,43,45,63H,3-8,10-11,13-14,16,18-21,24-26H2,1-2H3,(H,50,51)(H,52,62)(H,54,61)/t31?,33?,34-,38?,45?/m1/s1.
What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[(2R)-4-[3-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[(2R)-4-[3-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 914.07 g/mol, XLogP of 5.75, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[(2R)-4-[3-[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166733821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).