CID 163904774

C27H20BFN6O — CID 163904774

IUPAC—
SMILES[B]c1ccc(-c2cc3nc(C(=O)N4CCc5ccccc5[C@H]4C)cc(-c4cncnc4)n3n2)c(F)c1
InChIInChI=1S/C27H20BFN6O/c1-16-20-5-3-2-4-17(20)8-9-34(16)27(36)24-11-25(18-13-30-15-31-14-18)35-26(32-24)12-23(33-35)21-7-6-19(28)10-22(21)29/h2-7,10-16H,8-9H2,1H3/t16-/m1/s1
InChIKeyQLLDSMPVJBXGDH-MRXNPFEDSA-N
MW474.31 g/mol
LogP3.55
Rot. Bonds3

About CID 163904774

CID 163904774 (PubChem CID 163904774) has the molecular formula C27H20BFN6O and a molecular weight of 474.31 g/mol.

Molecular Properties

Compound NameCID 163904774
PubChem CID163904774
Molecular FormulaC27H20BFN6O
Molecular Weight474.31 g/mol
Exact Mass474.18
IUPAC Name—
SMILES[B]c1ccc(-c2cc3nc(C(=O)N4CCc5ccccc5[C@H]4C)cc(-c4cncnc4)n3n2)c(F)c1
InChIInChI=1S/C27H20BFN6O/c1-16-20-5-3-2-4-17(20)8-9-34(16)27(36)24-11-25(18-13-30-15-31-14-18)35-26(32-24)12-23(33-35)21-7-6-19(28)10-22(21)29/h2-7,10-16H,8-9H2,1H3/t16-/m1/s1
InChIKeyQLLDSMPVJBXGDH-MRXNPFEDSA-N
XLogP3.55
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[3-fluoro-4-[7-(5-fluoro-3-pyridinyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxamide
CID 154635476
(1R)-2-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide
CID 155642288
(3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid
CID 170009504
[2-[2-fluoro-4-[3-(methylamino)azetidin-1-yl]phenyl]-7-(2-methyltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 176551682
[7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155312713
6-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid
CID 134431106
methyl (3S)-1-[3-fluoro-4-[7-(4-methoxyphenyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate
CID 154635428
1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide
CID 142600224
1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylic acid
CID 142600076
1-[4-[7-cyclopropyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylic acid
CID 142600091
[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
[7-cyclopropyl-2-[4-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142600188

Frequently Asked Questions

What is the IUPAC name of CID 163904774?
The IUPAC name of CID 163904774 (CID 163904774) is not available.
What is the SMILES notation for CID 163904774?
The canonical SMILES for CID 163904774 is [B]c1ccc(-c2cc3nc(C(=O)N4CCc5ccccc5[C@H]4C)cc(-c4cncnc4)n3n2)c(F)c1.
What is the InChIKey of CID 163904774?
The InChIKey is QLLDSMPVJBXGDH-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H20BFN6O/c1-16-20-5-3-2-4-17(20)8-9-34(16)27(36)24-11-25(18-13-30-15-31-14-18)35-26(32-24)12-23(33-35)21-7-6-19(28)10-22(21)29/h2-7,10-16H,8-9H2,1H3/t16-/m1/s1.
What are the key properties of CID 163904774?
CID 163904774 has a molecular weight of 474.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163904774 is sourced from PubChem (CID 163904774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).