CID 174087569

C22H23BFN5O — CID 174087569

IUPAC—
SMILES[B]c1cc2nc(C(=O)N3CC(F)c4ccccc4[C@H]3CC)cc(N3CCCC3)n2n1
InChIInChI=1S/C22H23BFN5O/c1-2-18-15-8-4-3-7-14(15)16(24)13-28(18)22(30)17-11-21(27-9-5-6-10-27)29-20(25-17)12-19(23)26-29/h3-4,7-8,11-12,16,18H,2,5-6,9-10,13H2,1H3/t16?,18-/m1/s1
InChIKeyVPHDOHORROKGAO-UHUGOGIASA-N
MW403.27 g/mol
LogP2.74
Rot. Bonds3

About CID 174087569

CID 174087569 (PubChem CID 174087569) has the molecular formula C22H23BFN5O and a molecular weight of 403.27 g/mol.

Molecular Properties

Compound NameCID 174087569
PubChem CID174087569
Molecular FormulaC22H23BFN5O
Molecular Weight403.27 g/mol
Exact Mass403.20
IUPAC Name—
SMILES[B]c1cc2nc(C(=O)N3CC(F)c4ccccc4[C@H]3CC)cc(N3CCCC3)n2n1
InChIInChI=1S/C22H23BFN5O/c1-2-18-15-8-4-3-7-14(15)16(24)13-28(18)22(30)17-11-21(27-9-5-6-10-27)29-20(25-17)12-19(23)26-29/h3-4,7-8,11-12,16,18H,2,5-6,9-10,13H2,1H3/t16?,18-/m1/s1
InChIKeyVPHDOHORROKGAO-UHUGOGIASA-N
XLogP2.74
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[7-(azetidin-1-yl)-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170006744
(2-bromo-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170008820
trans-(1S,2S)-2-[3-fluoro-4-[7-(3-fluoroazetidin-1-yl)-5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 170007170
[2-[4-(dimethylamino)phenyl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl]-(2-methylazepan-1-yl)methanone
CID 134431048
[7-cyclopropyl-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170006595
[7-cyclopropyl-2-[2-fluoro-4-(3-hydroxypyrrolidin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 170008113
[7-butyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166805253
methyl (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate
CID 170010075
trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 170007269
trans-ethyl (1S,2S)-2-[3-fluoro-4-[5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylate
CID 170009048
trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 170007305
6-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-5-fluoronaphthalene-2-carboxylic acid
CID 134431110

Frequently Asked Questions

What is the IUPAC name of CID 174087569?
The IUPAC name of CID 174087569 (CID 174087569) is not available.
What is the SMILES notation for CID 174087569?
The canonical SMILES for CID 174087569 is [B]c1cc2nc(C(=O)N3CC(F)c4ccccc4[C@H]3CC)cc(N3CCCC3)n2n1.
What is the InChIKey of CID 174087569?
The InChIKey is VPHDOHORROKGAO-UHUGOGIASA-N. The full InChI is InChI=1S/C22H23BFN5O/c1-2-18-15-8-4-3-7-14(15)16(24)13-28(18)22(30)17-11-21(27-9-5-6-10-27)29-20(25-17)12-19(23)26-29/h3-4,7-8,11-12,16,18H,2,5-6,9-10,13H2,1H3/t16?,18-/m1/s1.
What are the key properties of CID 174087569?
CID 174087569 has a molecular weight of 403.27 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174087569 is sourced from PubChem (CID 174087569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).