CID 169134107

C33H29B3F2N6O3S — CID 169134107

IUPAC—
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(cnn5C)c4)c4ccsc4c3C=C(F)/C=C/F)cc2C1.[B]C([B])([B])OCCOC=C
InChIInChI=1S/C28H22F2N6OS.C5H7B3O2/c1-3-25(37)35-9-10-36-20(16-35)14-23(33-36)27-22(13-19(30)6-8-29)28-21(7-11-38-28)26(32-27)17-4-5-24-18(12-17)15-31-34(24)2;1-2-9-3-4-10-5(6,7)8/h3-8,11-15H,1,9-10,16H2,2H3;2H,1,3-4H2/b8-6+,19-13?;
InChIKeyGIIMKILTTNARNW-IQGDUJCQSA-N
MW660.13 g/mol
LogP5.32
Rot. Bonds10

About CID 169134107

CID 169134107 (PubChem CID 169134107) has the molecular formula C33H29B3F2N6O3S and a molecular weight of 660.13 g/mol.

Molecular Properties

Compound NameCID 169134107
PubChem CID169134107
Molecular FormulaC33H29B3F2N6O3S
Molecular Weight660.13 g/mol
Exact Mass660.23
IUPAC Name—
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(cnn5C)c4)c4ccsc4c3C=C(F)/C=C/F)cc2C1.[B]C([B])([B])OCCOC=C
InChIInChI=1S/C28H22F2N6OS.C5H7B3O2/c1-3-25(37)35-9-10-36-20(16-35)14-23(33-36)27-22(13-19(30)6-8-29)28-21(7-11-38-28)26(32-27)17-4-5-24-18(12-17)15-31-34(24)2;1-2-9-3-4-10-5(6,7)8/h3-8,11-15H,1,9-10,16H2,2H3;2H,1,3-4H2/b8-6+,19-13?;
InChIKeyGIIMKILTTNARNW-IQGDUJCQSA-N
XLogP5.32
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.13
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

7-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one
CID 169134899
5-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylindole-3-carbonitrile
CID 176702724
tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 176702231
4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)thieno[2,3-c]pyridine;ethane;1-ethenoxy-2-methoxyethane
CID 176702369
6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one;1-ethenoxy-2-methoxyethane
CID 169134533
6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methyl-3H-indol-2-one;1-ethenoxy-2-methoxyethane
CID 169136360
1-[2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 176702093
1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one;ethane
CID 169135794
7-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one
CID 174099891
1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135709
1-[12,14-difluoro-4-(1-methylindazol-5-yl)-17-oxa-8-thia-3,23,26,29-tetrazahexacyclo[24.2.1.02,10.05,9.011,16.022,27]nonacosa-1(29),2(10),3,5(9),6,11(16),12,14,27-nonaen-23-yl]prop-2-en-1-one
CID 176702573
1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-fluoroprop-2-en-1-one
CID 170105962

Frequently Asked Questions

What is the IUPAC name of CID 169134107?
The IUPAC name of CID 169134107 (CID 169134107) is not available.
What is the SMILES notation for CID 169134107?
The canonical SMILES for CID 169134107 is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(cnn5C)c4)c4ccsc4c3C=C(F)/C=C/F)cc2C1.[B]C([B])([B])OCCOC=C.
What is the InChIKey of CID 169134107?
The InChIKey is GIIMKILTTNARNW-IQGDUJCQSA-N. The full InChI is InChI=1S/C28H22F2N6OS.C5H7B3O2/c1-3-25(37)35-9-10-36-20(16-35)14-23(33-36)27-22(13-19(30)6-8-29)28-21(7-11-38-28)26(32-27)17-4-5-24-18(12-17)15-31-34(24)2;1-2-9-3-4-10-5(6,7)8/h3-8,11-15H,1,9-10,16H2,2H3;2H,1,3-4H2/b8-6+,19-13?;.
What are the key properties of CID 169134107?
CID 169134107 has a molecular weight of 660.13 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169134107 is sourced from PubChem (CID 169134107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).