CID 157361508

C136H174BF3N17Na2O26S3 — CID 157361508

IUPAC—
SMILESCC(=O)CC(C)=O.CC(=O)CC(C)N1CCN(C(=O)OC(C)(C)C)CC1.CC(=O)CC(C)N1CCNCC1.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCNCC1.CC(CC(=O)O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.CCOC(=O)CC(C)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.O=Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1.[B-]OC(C)=O.[NH-]O.[Na+].[Na+]
InChIInChI=1S/C35H39FN4O4S.C33H35FN4O4S.C25H19FN2O3S.C14H26N2O3.C9H18N2O2.C9H18N2O.C5H8O2.C4H6O4.C2H3BO2.H2NO.2Na/c1-3-43-34(42)16-23(2)40-14-12-39(13-15-40)22-26-6-8-29(38-21-26)33-20-30-35(45-33)32(10-11-37-30)44-31-9-7-25(19-28(31)36)18-27(41)17-24-4-5-24;1-21(14-32(40)41)38-12-10-37(11-13-38)20-24-4-6-27(36-19-24)31-18-28-33(43-31)30(8-9-35-28)42-29-7-5-23(17-26(29)34)16-25(39)15-22-2-3-22;26-19-11-16(10-18(30)9-15-1-2-15)4-6-22(19)31-23-7-8-27-21-12-24(32-25(21)23)20-5-3-17(14-29)13-28-20;1-11(10-12(2)17)15-6-8-16(9-7-15)13(18)19-14(3,4)5;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-8(7-9(2)12)11-5-3-10-4-6-11;1-4(6)3-5(2)7;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;;/h6-11,19-21,23-24H,3-5,12-18,22H2,1-2H3;4-9,17-19,21-22H,2-3,10-16,20H2,1H3,(H,40,41);3-8,11-15H,1-2,9-10H2;11H,6-10H2,1-5H3;10H,4-7H2,1-3H3;8,10H,3-7H2,1-2H3;3H2,1-2H3;1-2H3;1H3;1-2H;;/q;;;;;;;;2*-1;2*+1
InChIKeyKTDHVXYYXFLVKY-UHFFFAOYSA-N
MW2672.97 g/mol
LogP16.50
Rot. Bonds41

About CID 157361508

CID 157361508 (PubChem CID 157361508) has the molecular formula C136H174BF3N17Na2O26S3 and a molecular weight of 2672.97 g/mol.

Molecular Properties

Compound NameCID 157361508
PubChem CID157361508
Molecular FormulaC136H174BF3N17Na2O26S3
Molecular Weight2672.97 g/mol
Exact Mass2671.18
IUPAC Name—
SMILESCC(=O)CC(C)=O.CC(=O)CC(C)N1CCN(C(=O)OC(C)(C)C)CC1.CC(=O)CC(C)N1CCNCC1.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCNCC1.CC(CC(=O)O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.CCOC(=O)CC(C)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.O=Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1.[B-]OC(C)=O.[NH-]O.[Na+].[Na+]
InChIInChI=1S/C35H39FN4O4S.C33H35FN4O4S.C25H19FN2O3S.C14H26N2O3.C9H18N2O2.C9H18N2O.C5H8O2.C4H6O4.C2H3BO2.H2NO.2Na/c1-3-43-34(42)16-23(2)40-14-12-39(13-15-40)22-26-6-8-29(38-21-26)33-20-30-35(45-33)32(10-11-37-30)44-31-9-7-25(19-28(31)36)18-27(41)17-24-4-5-24;1-21(14-32(40)41)38-12-10-37(11-13-38)20-24-4-6-27(36-19-24)31-18-28-33(43-31)30(8-9-35-28)42-29-7-5-23(17-26(29)34)16-25(39)15-22-2-3-22;26-19-11-16(10-18(30)9-15-1-2-15)4-6-22(19)31-23-7-8-27-21-12-24(32-25(21)23)20-5-3-17(14-29)13-28-20;1-11(10-12(2)17)15-6-8-16(9-7-15)13(18)19-14(3,4)5;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-8(7-9(2)12)11-5-3-10-4-6-11;1-4(6)3-5(2)7;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;;/h6-11,19-21,23-24H,3-5,12-18,22H2,1-2H3;4-9,17-19,21-22H,2-3,10-16,20H2,1H3,(H,40,41);3-8,11-15H,1-2,9-10H2;11H,6-10H2,1-5H3;10H,4-7H2,1-3H3;8,10H,3-7H2,1-2H3;3H2,1-2H3;1-2H3;1H3;1-2H;;/q;;;;;;;;2*-1;2*+1
InChIKeyKTDHVXYYXFLVKY-UHFFFAOYSA-N
XLogP16.50
TPSA530.70 Ų
H-Bond Donors4
H-Bond Acceptors42
Rotatable Bonds41
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002672.97
LogP ≤ 516.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde
CID 159899224
tert-butyl 4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;[2-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] (2S)-2,3-dimethylbutanoate;2-hydroxyacetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid
CID 158780704
1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one;N-methylprop-2-enamide
CID 123974624
(2S)-2-amino-1-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 58474744
1-bromopropan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(methylamino)piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 123590857
ethyl 3-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate
CID 67443632
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474860
5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid
CID 58474411
1-cyclopropyl-3-[4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
CID 58474304
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474433
2-chloroacetyl chloride;1-cyclopropyl-3-[4-[2-[5-[[4-[2-[2-(dimethylamino)ethylamino]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;N',N'-dimethylethane-1,2-diamine;methane
CID 158677714
1-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;tert-butyl 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]azetidine-1-carboxylate
CID 161157597

Frequently Asked Questions

What is the IUPAC name of CID 157361508?
The IUPAC name of CID 157361508 (CID 157361508) is not available.
What is the SMILES notation for CID 157361508?
The canonical SMILES for CID 157361508 is CC(=O)CC(C)=O.CC(=O)CC(C)N1CCN(C(=O)OC(C)(C)C)CC1.CC(=O)CC(C)N1CCNCC1.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCNCC1.CC(CC(=O)O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.CCOC(=O)CC(C)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.O=Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1.[B-]OC(C)=O.[NH-]O.[Na+].[Na+].
What is the InChIKey of CID 157361508?
The InChIKey is KTDHVXYYXFLVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O4S.C33H35FN4O4S.C25H19FN2O3S.C14H26N2O3.C9H18N2O2.C9H18N2O.C5H8O2.C4H6O4.C2H3BO2.H2NO.2Na/c1-3-43-34(42)16-23(2)40-14-12-39(13-15-40)22-26-6-8-29(38-21-26)33-20-30-35(45-33)32(10-11-37-30)44-31-9-7-25(19-28(31)36)18-27(41)17-24-4-5-24;1-21(14-32(40)41)38-12-10-37(11-13-38)20-24-4-6-27(36-19-24)31-18-28-33(43-31)30(8-9-35-28)42-29-7-5-23(17-26(29)34)16-25(39)15-22-2-3-22;26-19-11-16(10-18(30)9-15-1-2-15)4-6-22(19)31-23-7-8-27-21-12-24(32-25(21)23)20-5-3-17(14-29)13-28-20;1-11(10-12(2)17)15-6-8-16(9-7-15)13(18)19-14(3,4)5;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-8(7-9(2)12)11-5-3-10-4-6-11;1-4(6)3-5(2)7;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;;/h6-11,19-21,23-24H,3-5,12-18,22H2,1-2H3;4-9,17-19,21-22H,2-3,10-16,20H2,1H3,(H,40,41);3-8,11-15H,1-2,9-10H2;11H,6-10H2,1-5H3;10H,4-7H2,1-3H3;8,10H,3-7H2,1-2H3;3H2,1-2H3;1-2H3;1H3;1-2H;;/q;;;;;;;;2*-1;2*+1.
What are the key properties of CID 157361508?
CID 157361508 has a molecular weight of 2672.97 g/mol, XLogP of 16.50, 41 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157361508 is sourced from PubChem (CID 157361508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).