CID 174062080

C24H23B5F4N8O2 — CID 174062080

IUPAC—
SMILES[B]C([B])([B])C([B])([B])n1nccc1C(=O)N[C@H](c1cn2ncc(CN3CC(F)(F)CNC3=O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C24H23B5F4N8O2/c25-23(26,27)24(28,29)41-16(3-6-35-41)19(42)38-18(14-1-4-21(30,31)5-2-14)15-10-40-17(37-15)7-13(8-36-40)9-39-12-22(32,33)11-34-20(39)43/h3,6-8,10,14,18H,1-2,4-5,9,11-12H2,(H,34,43)(H,38,42)/t18-/m0/s1
InChIKeyAAPJCAXCIHSZMG-SFHVURJKSA-N
MW585.55 g/mol
LogP0.91
Rot. Bonds8

About CID 174062080

CID 174062080 (PubChem CID 174062080) has the molecular formula C24H23B5F4N8O2 and a molecular weight of 585.55 g/mol.

Molecular Properties

Compound NameCID 174062080
PubChem CID174062080
Molecular FormulaC24H23B5F4N8O2
Molecular Weight585.55 g/mol
Exact Mass586.23
IUPAC Name—
SMILES[B]C([B])([B])C([B])([B])n1nccc1C(=O)N[C@H](c1cn2ncc(CN3CC(F)(F)CNC3=O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C24H23B5F4N8O2/c25-23(26,27)24(28,29)41-16(3-6-35-41)19(42)38-18(14-1-4-21(30,31)5-2-14)15-10-40-17(37-15)7-13(8-36-40)9-39-12-22(32,33)11-34-20(39)43/h3,6-8,10,14,18H,1-2,4-5,9,11-12H2,(H,34,43)(H,38,42)/t18-/m0/s1
InChIKeyAAPJCAXCIHSZMG-SFHVURJKSA-N
XLogP0.91
TPSA109.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.55
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 174062203
CID 174062203
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide
CID 154984128
N-[(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide
CID 154984172
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxamide
CID 154984031
N-[(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-methylcyclopropyl)-1,2-oxazole-4-carboxamide
CID 154984040
N-[(4,4-difluorocyclohexyl)-[7-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)pyrazole-3-carboxamide
CID 168729751
4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4R)-4-methyl-2-oxo-1,3-diazepan-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 168729740
N-[(7-chloro-6-methylimidazo[1,2-b]pyridazin-2-yl)-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
CID 170598447
tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate
CID 167245846
N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 157031935
(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4,4,4-trifluoro-2-(hydroxymethylidene)-3-iminobutanamide
CID 154987794
N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 166499869

Frequently Asked Questions

What is the IUPAC name of CID 174062080?
The IUPAC name of CID 174062080 (CID 174062080) is not available.
What is the SMILES notation for CID 174062080?
The canonical SMILES for CID 174062080 is [B]C([B])([B])C([B])([B])n1nccc1C(=O)N[C@H](c1cn2ncc(CN3CC(F)(F)CNC3=O)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of CID 174062080?
The InChIKey is AAPJCAXCIHSZMG-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23B5F4N8O2/c25-23(26,27)24(28,29)41-16(3-6-35-41)19(42)38-18(14-1-4-21(30,31)5-2-14)15-10-40-17(37-15)7-13(8-36-40)9-39-12-22(32,33)11-34-20(39)43/h3,6-8,10,14,18H,1-2,4-5,9,11-12H2,(H,34,43)(H,38,42)/t18-/m0/s1.
What are the key properties of CID 174062080?
CID 174062080 has a molecular weight of 585.55 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174062080 is sourced from PubChem (CID 174062080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).