CID 171643384

C27H25B2F2N4O4P — CID 171643384

IUPAC—
SMILES[B]C([B])(O)N1C(=O)c2cccc(OC(F)F)c2-n2c(nc3ccc(-c4ccc(OCP(C)C)nc4)cc32)C1CC
InChIInChI=1S/C27H25B2F2N4O4P/c1-4-19-24-33-18-10-8-15(16-9-11-22(32-13-16)38-14-40(2)3)12-20(18)34(24)23-17(25(36)35(19)27(28,29)37)6-5-7-21(23)39-26(30)31/h5-13,19,26,37H,4,14H2,1-3H3
InChIKeyMWDHGYMOVHNRDI-UHFFFAOYSA-N
MW560.12 g/mol
LogP4.61
Rot. Bonds8

About CID 171643384

CID 171643384 (PubChem CID 171643384) has the molecular formula C27H25B2F2N4O4P and a molecular weight of 560.12 g/mol.

Molecular Properties

Compound NameCID 171643384
PubChem CID171643384
Molecular FormulaC27H25B2F2N4O4P
Molecular Weight560.12 g/mol
Exact Mass560.18
IUPAC Name—
SMILES[B]C([B])(O)N1C(=O)c2cccc(OC(F)F)c2-n2c(nc3ccc(-c4ccc(OCP(C)C)nc4)cc32)C1CC
InChIInChI=1S/C27H25B2F2N4O4P/c1-4-19-24-33-18-10-8-15(16-9-11-22(32-13-16)38-14-40(2)3)12-20(18)34(24)23-17(25(36)35(19)27(28,29)37)6-5-7-21(23)39-26(30)31/h5-13,19,26,37H,4,14H2,1-3H3
InChIKeyMWDHGYMOVHNRDI-UHFFFAOYSA-N
XLogP4.61
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.12
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 171643384 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 171643658
CID 171643658
3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)phenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one
CID 171643659
3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)-2,3-difluorophenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one
CID 171643821
3-(difluoromethoxy)-10-ethyl-9-methyl-16-[2-(1,2,4-thiadiazol-5-yl)ethynyl]-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one
CID 171806220
methyl 6-[3-(difluoromethoxy)-10-ethyl-9-methyl-8-oxo-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-16-yl]hex-5-ynoate
CID 171806271
CID 171643848
CID 171643848
1-[(1R,11R)-17-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]ethanone
CID 121263767
2-[5-[(1R,11R,13R)-18-(difluoromethoxy)-13-methyl-13-oxo-13λ6-thia-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14,16,18-octaen-5-yl]pyrimidin-2-yl]propan-2-ol
CID 140960175
10-ethyl-3-ethynyl-9-methyl-16-pyrimidin-5-yl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one
CID 177154585
1-[(1R)-18-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-12-yl]ethanone
CID 137482720
18-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 121256542
(1R,11R)-18-(difluoromethoxy)-5-[2-[1-(hydroxyamino)cyclobutyl]pyrimidin-5-yl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 178130185

Frequently Asked Questions

What is the IUPAC name of CID 171643384?
The IUPAC name of CID 171643384 (CID 171643384) is not available.
What is the SMILES notation for CID 171643384?
The canonical SMILES for CID 171643384 is [B]C([B])(O)N1C(=O)c2cccc(OC(F)F)c2-n2c(nc3ccc(-c4ccc(OCP(C)C)nc4)cc32)C1CC.
What is the InChIKey of CID 171643384?
The InChIKey is MWDHGYMOVHNRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25B2F2N4O4P/c1-4-19-24-33-18-10-8-15(16-9-11-22(32-13-16)38-14-40(2)3)12-20(18)34(24)23-17(25(36)35(19)27(28,29)37)6-5-7-21(23)39-26(30)31/h5-13,19,26,37H,4,14H2,1-3H3.
What are the key properties of CID 171643384?
CID 171643384 has a molecular weight of 560.12 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171643384 is sourced from PubChem (CID 171643384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).