CID 177186337

C15H17BF2N4O3S — CID 177186337

IUPAC—
SMILES[B]c1cc(C(F)F)cc2cnc(N[C@@H]3CCN(S(C)(=O)=O)C[C@H]3O)nc12
InChIInChI=1S/C15H17BF2N4O3S/c1-26(24,25)22-3-2-11(12(23)7-22)20-15-19-6-9-4-8(14(17)18)5-10(16)13(9)21-15/h4-6,11-12,14,23H,2-3,7H2,1H3,(H,19,20,21)/t11-,12-/m1/s1
InChIKeyJKTLEUHCUQMJAF-VXGBXAGGSA-N
MW382.20 g/mol
LogP0.17
Rot. Bonds4

About CID 177186337

CID 177186337 (PubChem CID 177186337) has the molecular formula C15H17BF2N4O3S and a molecular weight of 382.20 g/mol.

Molecular Properties

Compound NameCID 177186337
PubChem CID177186337
Molecular FormulaC15H17BF2N4O3S
Molecular Weight382.20 g/mol
Exact Mass382.11
IUPAC Name—
SMILES[B]c1cc(C(F)F)cc2cnc(N[C@@H]3CCN(S(C)(=O)=O)C[C@H]3O)nc12
InChIInChI=1S/C15H17BF2N4O3S/c1-26(24,25)22-3-2-11(12(23)7-22)20-15-19-6-9-4-8(14(17)18)5-10(16)13(9)21-15/h4-6,11-12,14,23H,2-3,7H2,1H3,(H,19,20,21)/t11-,12-/m1/s1
InChIKeyJKTLEUHCUQMJAF-VXGBXAGGSA-N
XLogP0.17
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 177186337 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

2-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 174173294
4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-propan-2-ylpyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 175594437
1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone
CID 146219870
(3R,4R)-4-[[5-fluoro-7-(5-fluoro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 169116972
8-N-[(1R)-2,2-difluorocyclopentyl]-6-(1-fluoroethyl)-2-N-[(3R,4S)-3-methyl-1-methylsulfonylpiperidin-4-yl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 170234582
(3S,4S)-4-[[5-fluoro-4-(6-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 155903593
(3R,4R)-4-[[5-fluoro-7-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170060832
(3R,4R)-4-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170064306
(3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170062961
(3R,4R)-4-[[5-chloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 155277190
4-[[4-[8-amino-7-fluoro-1-(2-hydroxypropyl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 167226284
(3R,4R)-4-[[5-chloro-4-[7-fluoro-2-methyl-3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 146219833

Frequently Asked Questions

What is the IUPAC name of CID 177186337?
The IUPAC name of CID 177186337 (CID 177186337) is not available.
What is the SMILES notation for CID 177186337?
The canonical SMILES for CID 177186337 is [B]c1cc(C(F)F)cc2cnc(N[C@@H]3CCN(S(C)(=O)=O)C[C@H]3O)nc12.
What is the InChIKey of CID 177186337?
The InChIKey is JKTLEUHCUQMJAF-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H17BF2N4O3S/c1-26(24,25)22-3-2-11(12(23)7-22)20-15-19-6-9-4-8(14(17)18)5-10(16)13(9)21-15/h4-6,11-12,14,23H,2-3,7H2,1H3,(H,19,20,21)/t11-,12-/m1/s1.
What are the key properties of CID 177186337?
CID 177186337 has a molecular weight of 382.20 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177186337 is sourced from PubChem (CID 177186337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).