CID 174148933

C20H13B3FN7 — CID 174148933

IUPAC—
SMILES[B]C([B])([B])C1(C#N)CCc2c(-c3ccnc4[nH]ncc34)c(-c3ccc(F)cn3)nn2C1
InChIInChI=1S/C20H13B3FN7/c21-20(22,23)19(9-25)5-3-15-16(12-4-6-26-18-13(12)8-28-29-18)17(30-31(15)10-19)14-2-1-11(24)7-27-14/h1-2,4,6-8H,3,5,10H2,(H,26,28,29)
InChIKeyQUPZBUYQMNCOPC-UHFFFAOYSA-N
MW402.81 g/mol
LogP2.06
Rot. Bonds3

About CID 174148933

CID 174148933 (PubChem CID 174148933) has the molecular formula C20H13B3FN7 and a molecular weight of 402.81 g/mol.

Molecular Properties

Compound NameCID 174148933
PubChem CID174148933
Molecular FormulaC20H13B3FN7
Molecular Weight402.81 g/mol
Exact Mass403.15
IUPAC Name—
SMILES[B]C([B])([B])C1(C#N)CCc2c(-c3ccnc4[nH]ncc34)c(-c3ccc(F)cn3)nn2C1
InChIInChI=1S/C20H13B3FN7/c21-20(22,23)19(9-25)5-3-15-16(12-4-6-26-18-13(12)8-28-29-18)17(30-31(15)10-19)14-2-1-11(24)7-27-14/h1-2,4,6-8H,3,5,10H2,(H,26,28,29)
InChIKeyQUPZBUYQMNCOPC-UHFFFAOYSA-N
XLogP2.06
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(6S)-6-(difluoromethoxymethyl)-6-fluoro-2-(5-fluoro-2-pyridinyl)-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-3-yl]-1H-pyrazolo[3,4-b]pyridine
CID 175448891
4,4-dideuterio-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-7H-pyrazolo[5,1-c][1,4]oxazine
CID 169305935
6-cyclopropyl-2-(5-fluoro-2-pyridinyl)-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 169001904
(7R)-2-(5-fluoro-2-pyridinyl)-6,6,7-trimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 169305964
(6R,7R)-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 169306005
4-[2-(4-fluorophenyl)-5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-1H-pyrazolo[3,4-b]pyridine
CID 162760320
4-[2-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine
CID 162760574
4-[2-(3,5-difluoro-2-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-1H-pyrazolo[3,4-b]pyridine
CID 162760287
4-[2-(4-fluorophenyl)-5,5-bis(trideuteriomethyl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-1H-pyrazolo[3,4-b]pyridine
CID 162760469
(5R,7R)-2-(5-fluoro-2-pyridinyl)-5,7-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 169305903
4-[(6S)-6-[dideuterio(trideuteriomethoxy)methyl]-6-fluoro-2-(5-fluoro-2-pyridinyl)-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-3-yl]-6-methyl-1H-pyrazolo[3,4-b]pyridine
CID 169305961
(6S)-2-(5-fluoro-2-pyridinyl)-6-methyl-3-(6-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)-6-(trifluoromethyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 169306013

Frequently Asked Questions

What is the IUPAC name of CID 174148933?
The IUPAC name of CID 174148933 (CID 174148933) is not available.
What is the SMILES notation for CID 174148933?
The canonical SMILES for CID 174148933 is [B]C([B])([B])C1(C#N)CCc2c(-c3ccnc4[nH]ncc34)c(-c3ccc(F)cn3)nn2C1.
What is the InChIKey of CID 174148933?
The InChIKey is QUPZBUYQMNCOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13B3FN7/c21-20(22,23)19(9-25)5-3-15-16(12-4-6-26-18-13(12)8-28-29-18)17(30-31(15)10-19)14-2-1-11(24)7-27-14/h1-2,4,6-8H,3,5,10H2,(H,26,28,29).
What are the key properties of CID 174148933?
CID 174148933 has a molecular weight of 402.81 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174148933 is sourced from PubChem (CID 174148933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).