CID 174062206

C26H26B4F4N8O4 — CID 174062206

IUPAC—
SMILES[B]C1([B])NC(=O)N(C(COC2CC2)c2cnn3cc(C(NC(=O)c4nonc4C)C4CCC(F)(F)CC4)nc3c2)C([B])([B])C1(F)F
InChIInChI=1S/C26H26B4F4N8O4/c1-12-19(40-46-39-12)21(43)37-20(13-4-6-23(31,32)7-5-13)16-10-41-18(36-16)8-14(9-35-41)17(11-45-15-2-3-15)42-22(44)38-25(27,28)24(33,34)26(42,29)30/h8-10,13,15,17,20H,2-7,11H2,1H3,(H,37,43)(H,38,44)
InChIKeyMTIBJUXMWXIXKW-UHFFFAOYSA-N
MW633.79 g/mol
LogP1.58
Rot. Bonds9

About CID 174062206

CID 174062206 (PubChem CID 174062206) has the molecular formula C26H26B4F4N8O4 and a molecular weight of 633.79 g/mol.

Molecular Properties

Compound NameCID 174062206
PubChem CID174062206
Molecular FormulaC26H26B4F4N8O4
Molecular Weight633.79 g/mol
Exact Mass634.24
IUPAC Name—
SMILES[B]C1([B])NC(=O)N(C(COC2CC2)c2cnn3cc(C(NC(=O)c4nonc4C)C4CCC(F)(F)CC4)nc3c2)C([B])([B])C1(F)F
InChIInChI=1S/C26H26B4F4N8O4/c1-12-19(40-46-39-12)21(43)37-20(13-4-6-23(31,32)7-5-13)16-10-41-18(36-16)8-14(9-35-41)17(11-45-15-2-3-15)42-22(44)38-25(27,28)24(33,34)26(42,29)30/h8-10,13,15,17,20H,2-7,11H2,1H3,(H,37,43)(H,38,44)
InChIKeyMTIBJUXMWXIXKW-UHFFFAOYSA-N
XLogP1.58
TPSA139.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.79
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(S)-[7-[(R)-cyclopropyl-[[(2R)-2-cyclopropyl-2-fluoroacetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 163526034
ethyl 2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoate
CID 170550933
N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-ethoxy-1-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175417861
N-[(S)-[7-[(R)-cyclopropyl-[[(1R,2R)-2-fluorocyclobutanecarbonyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 166500243
N-[(S)-[7-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 167245509
N-[(S)-[7-[(R)-cyclopropyl-[[(2R)-2,4,4,4-tetrafluorobutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 167245202
N-[(S)-[7-[(R)-cyclopropyl-[3-(2,2-difluorocyclopropyl)propanoylamino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 157030541
N-[(S)-[7-[cyclopropyl-[3-(2,2-difluorocyclopropyl)propanoylamino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 167245972
N-[(S)-[7-[cyclopropyl-[[(3S)-3-ethyl-5,5,5-trifluoropentanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 167245375
N-[(S)-[7-[(R)-cyclopropyl-(4-isocyanobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 166500635
N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-[(1R)-1-hydroxyethyl]-1,2,5-oxadiazole-3-carboxamide
CID 167245730
N-[(S)-[7-[(1-cyanocyclopropyl)-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 167245395

Frequently Asked Questions

What is the IUPAC name of CID 174062206?
The IUPAC name of CID 174062206 (CID 174062206) is not available.
What is the SMILES notation for CID 174062206?
The canonical SMILES for CID 174062206 is [B]C1([B])NC(=O)N(C(COC2CC2)c2cnn3cc(C(NC(=O)c4nonc4C)C4CCC(F)(F)CC4)nc3c2)C([B])([B])C1(F)F.
What is the InChIKey of CID 174062206?
The InChIKey is MTIBJUXMWXIXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26B4F4N8O4/c1-12-19(40-46-39-12)21(43)37-20(13-4-6-23(31,32)7-5-13)16-10-41-18(36-16)8-14(9-35-41)17(11-45-15-2-3-15)42-22(44)38-25(27,28)24(33,34)26(42,29)30/h8-10,13,15,17,20H,2-7,11H2,1H3,(H,37,43)(H,38,44).
What are the key properties of CID 174062206?
CID 174062206 has a molecular weight of 633.79 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174062206 is sourced from PubChem (CID 174062206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).