CID 171643658

C19H13B2ClF3N3O3 — CID 171643658

IUPAC—
SMILES[B]C([B])(O)N1C(=O)c2cccc(OC(F)F)c2-n2c(nc3cc(F)c(Cl)cc32)C1CC
InChIInChI=1S/C19H13B2ClF3N3O3/c1-2-12-16-26-11-7-10(23)9(22)6-13(11)27(16)15-8(17(29)28(12)19(20,21)30)4-3-5-14(15)31-18(24)25/h3-7,12,18,30H,2H2,1H3
InChIKeyKBHGREKPYUFWPX-UHFFFAOYSA-N
MW445.40 g/mol
LogP3.27
Rot. Bonds4

About CID 171643658

CID 171643658 (PubChem CID 171643658) has the molecular formula C19H13B2ClF3N3O3 and a molecular weight of 445.40 g/mol.

Molecular Properties

Compound NameCID 171643658
PubChem CID171643658
Molecular FormulaC19H13B2ClF3N3O3
Molecular Weight445.40 g/mol
Exact Mass445.08
IUPAC Name—
SMILES[B]C([B])(O)N1C(=O)c2cccc(OC(F)F)c2-n2c(nc3cc(F)c(Cl)cc32)C1CC
InChIInChI=1S/C19H13B2ClF3N3O3/c1-2-12-16-26-11-7-10(23)9(22)6-13(11)27(16)15-8(17(29)28(12)19(20,21)30)4-3-5-14(15)31-18(24)25/h3-7,12,18,30H,2H2,1H3
InChIKeyKBHGREKPYUFWPX-UHFFFAOYSA-N
XLogP3.27
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 171643384
CID 171643384
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
16-chloro-10-ethyl-3-hydroxy-9-methyl-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 177154640
(1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 175999013
2-[(1R,3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid
CID 122619860
(1S,11R)-5-chloro-18-(difluoromethoxy)-6-fluoro-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176651004
(1S,11S)-5-chloro-18-(difluoromethoxy)-12-(trideuteriomethyl)-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 140815188
CID 171643848
CID 171643848
(1R,11R)-5-(3-amino-5-hydroxy-5-methylhex-1-ynyl)-18-(difluoromethoxy)-12-(trideuteriomethyl)-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 171805863

Frequently Asked Questions

What is the IUPAC name of CID 171643658?
The IUPAC name of CID 171643658 (CID 171643658) is not available.
What is the SMILES notation for CID 171643658?
The canonical SMILES for CID 171643658 is [B]C([B])(O)N1C(=O)c2cccc(OC(F)F)c2-n2c(nc3cc(F)c(Cl)cc32)C1CC.
What is the InChIKey of CID 171643658?
The InChIKey is KBHGREKPYUFWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13B2ClF3N3O3/c1-2-12-16-26-11-7-10(23)9(22)6-13(11)27(16)15-8(17(29)28(12)19(20,21)30)4-3-5-14(15)31-18(24)25/h3-7,12,18,30H,2H2,1H3.
What are the key properties of CID 171643658?
CID 171643658 has a molecular weight of 445.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171643658 is sourced from PubChem (CID 171643658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).