CID 163560549

C30H23BF4N3O5 — CID 163560549

IUPAC—
SMILESCO[C@](O)(CNC(=O)c1cc(OC2CC2)c2ncccc2c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC1[B][C@@]21C(F)(F)F
InChIInChI=1S/C30H23BF4N3O5/c1-41-28(40,14-37-26(39)17-11-16-3-2-10-36-23(16)21(12-17)42-19-8-9-19)22-13-20-25(43-27-29(20,31-27)30(33,34)35)24(38-22)15-4-6-18(32)7-5-15/h2-7,10-13,19,27,40H,8-9,14H2,1H3,(H,37,39)/t27?,28-,29+/m1/s1
InChIKeyMQRZYNLZIVSUEG-WUFLDLQOSA-N
MW592.33 g/mol
LogP4.39
Rot. Bonds8

About CID 163560549

CID 163560549 (PubChem CID 163560549) has the molecular formula C30H23BF4N3O5 and a molecular weight of 592.33 g/mol.

Molecular Properties

Compound NameCID 163560549
PubChem CID163560549
Molecular FormulaC30H23BF4N3O5
Molecular Weight592.33 g/mol
Exact Mass592.17
IUPAC Name—
SMILESCO[C@](O)(CNC(=O)c1cc(OC2CC2)c2ncccc2c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC1[B][C@@]21C(F)(F)F
InChIInChI=1S/C30H23BF4N3O5/c1-41-28(40,14-37-26(39)17-11-16-3-2-10-36-23(16)21(12-17)42-19-8-9-19)22-13-20-25(43-27-29(20,31-27)30(33,34)35)24(38-22)15-4-6-18(32)7-5-15/h2-7,10-13,19,27,40H,8-9,14H2,1H3,(H,37,39)/t27?,28-,29+/m1/s1
InChIKeyMQRZYNLZIVSUEG-WUFLDLQOSA-N
XLogP4.39
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.33
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-cyclopropyloxy-N-[(2S)-3,3,3-trifluoro-2-[(3R)-3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 156872657
N-[2-[(3R)-3-(tert-butylsulfonylamino)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide
CID 166688183
8-cyclopropyloxy-N-[3,3,3-trifluoro-2-[(3S)-7-(4-fluorophenyl)-3-methyl-3-(1H-pyrazol-5-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 167023778
N-[(2R)-2-[3-cyano-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide
CID 156872838
N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide
CID 166680706
N-[2-[(3S)-3-cyano-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-3-fluoroquinoline-6-carboxamide
CID 166783361
8-methoxy-N-[3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 167023773
N-[2-[3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide
CID 166680777
(3S)-5-[(2S)-3-[(4-cyclopropyloxy-2-methyl-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide
CID 166033915
(3R)-5-[(2S)-5-(8-cyclopropyloxyquinolin-6-yl)-2-hydroxy-5-oxopentan-2-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167566869
(3R)-5-[(2S)-5-(8-cyclopropyloxyquinolin-6-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-N-(2-oxobutyl)-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167709851
2-amino-N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-1,3-benzothiazole-6-carboxamide
CID 166688128

Frequently Asked Questions

What is the IUPAC name of CID 163560549?
The IUPAC name of CID 163560549 (CID 163560549) is not available.
What is the SMILES notation for CID 163560549?
The canonical SMILES for CID 163560549 is CO[C@](O)(CNC(=O)c1cc(OC2CC2)c2ncccc2c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC1[B][C@@]21C(F)(F)F.
What is the InChIKey of CID 163560549?
The InChIKey is MQRZYNLZIVSUEG-WUFLDLQOSA-N. The full InChI is InChI=1S/C30H23BF4N3O5/c1-41-28(40,14-37-26(39)17-11-16-3-2-10-36-23(16)21(12-17)42-19-8-9-19)22-13-20-25(43-27-29(20,31-27)30(33,34)35)24(38-22)15-4-6-18(32)7-5-15/h2-7,10-13,19,27,40H,8-9,14H2,1H3,(H,37,39)/t27?,28-,29+/m1/s1.
What are the key properties of CID 163560549?
CID 163560549 has a molecular weight of 592.33 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163560549 is sourced from PubChem (CID 163560549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).