CID 169218575

C28H37BF3N4OS — CID 169218575

IUPAC—
SMILESC[B]C(C)c1c(Nc2ccc([C@H](N(C)C(=O)C(CCC)CCC)C(F)(F)F)cc2)cnc2c1NC=C(C)S2
InChIInChI=1S/C28H37BF3N4OS/c1-7-9-20(10-8-2)27(37)36(6)25(28(30,31)32)19-11-13-21(14-12-19)35-22-16-34-26-24(23(22)18(4)29-5)33-15-17(3)38-26/h11-16,18,20,25,33,35H,7-10H2,1-6H3/t18?,25-/m0/s1
InChIKeyNRHGDXGLGBRJRG-LYIYLXCWSA-N
MW545.50 g/mol
LogP8.30
Rot. Bonds11

About CID 169218575

CID 169218575 (PubChem CID 169218575) has the molecular formula C28H37BF3N4OS and a molecular weight of 545.50 g/mol.

Molecular Properties

Compound NameCID 169218575
PubChem CID169218575
Molecular FormulaC28H37BF3N4OS
Molecular Weight545.50 g/mol
Exact Mass545.27
IUPAC Name—
SMILESC[B]C(C)c1c(Nc2ccc([C@H](N(C)C(=O)C(CCC)CCC)C(F)(F)F)cc2)cnc2c1NC=C(C)S2
InChIInChI=1S/C28H37BF3N4OS/c1-7-9-20(10-8-2)27(37)36(6)25(28(30,31)32)19-11-13-21(14-12-19)35-22-16-34-26-24(23(22)18(4)29-5)33-15-17(3)38-26/h11-16,18,20,25,33,35H,7-10H2,1-6H3/t18?,25-/m0/s1
InChIKeyNRHGDXGLGBRJRG-LYIYLXCWSA-N
XLogP8.30
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-[[7-(2,2-difluoro-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
CID 170164333
N-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide
CID 169218544
1-butyl-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpyrrolidine-3-carboxamide
CID 175449297
N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
CID 163260654
4-N-[(1R)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 175717348
1-buta-2,3-dien-2-yl-N-[(1S)-2,2-difluoro-1-[4-[[5-[(1S)-1-methoxyethyl]-2-methyl-4H-thiopyrano[2,3-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide
CID 169218585
N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)azetidine-3-carboxamide
CID 163260598
(3R)-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 175681783
N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(2H-tetrazol-5-yl)cyclohexane-1-carboxamide
CID 170168498
4-amino-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 163260599
N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxamide
CID 163260692
1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1R)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
CID 163259824

Frequently Asked Questions

What is the IUPAC name of CID 169218575?
The IUPAC name of CID 169218575 (CID 169218575) is not available.
What is the SMILES notation for CID 169218575?
The canonical SMILES for CID 169218575 is C[B]C(C)c1c(Nc2ccc([C@H](N(C)C(=O)C(CCC)CCC)C(F)(F)F)cc2)cnc2c1NC=C(C)S2.
What is the InChIKey of CID 169218575?
The InChIKey is NRHGDXGLGBRJRG-LYIYLXCWSA-N. The full InChI is InChI=1S/C28H37BF3N4OS/c1-7-9-20(10-8-2)27(37)36(6)25(28(30,31)32)19-11-13-21(14-12-19)35-22-16-34-26-24(23(22)18(4)29-5)33-15-17(3)38-26/h11-16,18,20,25,33,35H,7-10H2,1-6H3/t18?,25-/m0/s1.
What are the key properties of CID 169218575?
CID 169218575 has a molecular weight of 545.50 g/mol, XLogP of 8.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169218575 is sourced from PubChem (CID 169218575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).