CID 158907163

C201H188B2F16N32Na2O29 — CID 158907163

IUPAC—
SMILESC[C@@H]1CC[C@@H](c2cccc(F)c2F)C(=O)c2cccnc21.O=C(O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@@H](O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C(O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C(O[C@@H]1CC[C@@](O)(c2cccc(F)c2F)C(=O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C(O[C@@H]1CC[C@@](O)(c2cccc(F)c2F)[C@@H](O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C(O[C@@H]1CC[C@H](c2cccc(F)c2F)[C@H](O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C1c2cccnc2[C@H](O)CC[C@H]1c1cccc(F)c1F.O=C1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CCC1c1cccc(F)c1F.[B].[B].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C28H27F2N5O5.C28H25F2N5O5.3C28H27F2N5O4.C28H25F2N5O4.C17H15F2NO.C16H13F2NO2.2B.2Na.2H/c2*29-19-6-1-5-18(22(19)30)28(39)11-8-21(23-17(24(28)36)4-2-12-31-23)40-27(38)34-14-9-16(10-15-34)35-20-7-3-13-32-25(20)33-26(35)37;4*29-20-6-1-4-17(23(20)30)18-8-9-22(24-19(25(18)36)5-2-12-31-24)39-28(38)34-14-10-16(11-15-34)35-21-7-3-13-32-26(21)33-27(35)37;1-10-7-8-12(11-4-2-6-14(18)15(11)19)17(21)13-5-3-9-20-16(10)13;17-12-5-1-3-9(14(12)18)10-6-7-13(20)15-11(16(10)21)4-2-8-19-15;;;;;;/h1-7,12-13,16,21,24,36,39H,8-11,14-15H2,(H,32,33,37);1-7,12-13,16,21,39H,8-11,14-15H2,(H,32,33,37);3*1-7,12-13,16,18,22,25,36H,8-11,14-15H2,(H,32,33,37);1-7,12-13,16,18,22H,8-11,14-15H2,(H,32,33,37);2-6,9-10,12H,7-8H2,1H3;1-5,8,10,13,20H,6-7H2;;;;;;/q;;;;;;;;;;2*+1;2*-1/t21-,24+,28-;21-,28-;18-,22+,25+;18-,22+,25-;18-,22-,25+;18?,22-;10-,12+;10-,13+;;;;;;/m11001110....../s1
InChIKeyOWRSWTDJXSMSDZ-BZIYGBAQSA-N
MW3887.48 g/mol
LogP26.50
Rot. Bonds20

About CID 158907163

CID 158907163 (PubChem CID 158907163) has the molecular formula C201H188B2F16N32Na2O29 and a molecular weight of 3887.48 g/mol.

Molecular Properties

Compound NameCID 158907163
PubChem CID158907163
Molecular FormulaC201H188B2F16N32Na2O29
Molecular Weight3887.48 g/mol
Exact Mass3885.39
IUPAC Name—
SMILESC[C@@H]1CC[C@@H](c2cccc(F)c2F)C(=O)c2cccnc21.O=C(O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@@H](O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C(O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C(O[C@@H]1CC[C@@](O)(c2cccc(F)c2F)C(=O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C(O[C@@H]1CC[C@@](O)(c2cccc(F)c2F)[C@@H](O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C(O[C@@H]1CC[C@H](c2cccc(F)c2F)[C@H](O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C1c2cccnc2[C@H](O)CC[C@H]1c1cccc(F)c1F.O=C1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CCC1c1cccc(F)c1F.[B].[B].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C28H27F2N5O5.C28H25F2N5O5.3C28H27F2N5O4.C28H25F2N5O4.C17H15F2NO.C16H13F2NO2.2B.2Na.2H/c2*29-19-6-1-5-18(22(19)30)28(39)11-8-21(23-17(24(28)36)4-2-12-31-23)40-27(38)34-14-9-16(10-15-34)35-20-7-3-13-32-25(20)33-26(35)37;4*29-20-6-1-4-17(23(20)30)18-8-9-22(24-19(25(18)36)5-2-12-31-24)39-28(38)34-14-10-16(11-15-34)35-21-7-3-13-32-26(21)33-27(35)37;1-10-7-8-12(11-4-2-6-14(18)15(11)19)17(21)13-5-3-9-20-16(10)13;17-12-5-1-3-9(14(12)18)10-6-7-13(20)15-11(16(10)21)4-2-8-19-15;;;;;;/h1-7,12-13,16,21,24,36,39H,8-11,14-15H2,(H,32,33,37);1-7,12-13,16,21,39H,8-11,14-15H2,(H,32,33,37);3*1-7,12-13,16,18,22,25,36H,8-11,14-15H2,(H,32,33,37);1-7,12-13,16,18,22H,8-11,14-15H2,(H,32,33,37);2-6,9-10,12H,7-8H2,1H3;1-5,8,10,13,20H,6-7H2;;;;;;/q;;;;;;;;;;2*+1;2*-1/t21-,24+,28-;21-,28-;18-,22+,25+;18-,22+,25-;18-,22-,25+;18?,22-;10-,12+;10-,13+;;;;;;/m11001110....../s1
InChIKeyOWRSWTDJXSMSDZ-BZIYGBAQSA-N
XLogP26.50
TPSA794.33 Ų
H-Bond Donors13
H-Bond Acceptors49
Rotatable Bonds20
Heavy Atoms282
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003887.48
LogP ≤ 526.50
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1049

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Related Compounds

[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-(methylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
CID 51353620
[(5Z,9R)-6-(2,3-difluorophenyl)-5-hydroxyimino-6,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
CID 89176602
[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)azepane-1-carboxylate
CID 175981884
[(5S,6S)-6-(2,3-difluorophenyl)-5-hydroxyspiro[5,6,7,8-tetrahydrocyclohepta[b]pyridine-9,2'-cyclopropane]-1'-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
CID 147518642
[6-(2,3-difluorophenyl)-6-hydroxy-5-oxo-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl] 4-(2,3-dihydroimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
CID 123623629
2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-(methylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylic acid
CID 67438416
[6-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
CID 66811224
ethyl 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
CID 24885297
methyl 4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 22745299
1-[1-[2-[5-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxo-3-pyridinyl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
CID 59825893
(3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide
CID 11627864
(3S,6R)-N-(cyclopropylmethyl)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide
CID 11577752

Frequently Asked Questions

What is the IUPAC name of CID 158907163?
The IUPAC name of CID 158907163 (CID 158907163) is not available.
What is the SMILES notation for CID 158907163?
The canonical SMILES for CID 158907163 is C[C@@H]1CC[C@@H](c2cccc(F)c2F)C(=O)c2cccnc21.O=C(O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@@H](O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C(O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C(O[C@@H]1CC[C@@](O)(c2cccc(F)c2F)C(=O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C(O[C@@H]1CC[C@@](O)(c2cccc(F)c2F)[C@@H](O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C(O[C@@H]1CC[C@H](c2cccc(F)c2F)[C@H](O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=C1c2cccnc2[C@H](O)CC[C@H]1c1cccc(F)c1F.O=C1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CCC1c1cccc(F)c1F.[B].[B].[H-].[H-].[Na+].[Na+].
What is the InChIKey of CID 158907163?
The InChIKey is OWRSWTDJXSMSDZ-BZIYGBAQSA-N. The full InChI is InChI=1S/C28H27F2N5O5.C28H25F2N5O5.3C28H27F2N5O4.C28H25F2N5O4.C17H15F2NO.C16H13F2NO2.2B.2Na.2H/c2*29-19-6-1-5-18(22(19)30)28(39)11-8-21(23-17(24(28)36)4-2-12-31-23)40-27(38)34-14-9-16(10-15-34)35-20-7-3-13-32-25(20)33-26(35)37;4*29-20-6-1-4-17(23(20)30)18-8-9-22(24-19(25(18)36)5-2-12-31-24)39-28(38)34-14-10-16(11-15-34)35-21-7-3-13-32-26(21)33-27(35)37;1-10-7-8-12(11-4-2-6-14(18)15(11)19)17(21)13-5-3-9-20-16(10)13;17-12-5-1-3-9(14(12)18)10-6-7-13(20)15-11(16(10)21)4-2-8-19-15;;;;;;/h1-7,12-13,16,21,24,36,39H,8-11,14-15H2,(H,32,33,37);1-7,12-13,16,21,39H,8-11,14-15H2,(H,32,33,37);3*1-7,12-13,16,18,22,25,36H,8-11,14-15H2,(H,32,33,37);1-7,12-13,16,18,22H,8-11,14-15H2,(H,32,33,37);2-6,9-10,12H,7-8H2,1H3;1-5,8,10,13,20H,6-7H2;;;;;;/q;;;;;;;;;;2*+1;2*-1/t21-,24+,28-;21-,28-;18-,22+,25+;18-,22+,25-;18-,22-,25+;18?,22-;10-,12+;10-,13+;;;;;;/m11001110....../s1.
What are the key properties of CID 158907163?
CID 158907163 has a molecular weight of 3887.48 g/mol, XLogP of 26.50, 20 rotatable bonds, 13 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158907163 is sourced from PubChem (CID 158907163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).