3-amino-N-[(4,4-difluorocyclohexyl)-[3-[1-(5,5-difluorooxane-2-carbonyl)-4-methoxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-iminobutanamide

C28H38F4N8O4 — CID 171799000

IUPAC3-amino-N-[(4,4-difluorocyclohexyl)-[3-[1-(5,5-difluorooxane-2-carbonyl)-4-methoxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-iminobutanamide
SMILES[H]/N=C(/C(=O)NC(c1cn2ncc(C3CC(OC)CCN3C(=O)C3CCC(F)(F)CO3)nc2n1)C1CCC(F)(F)CC1)C(C)N
InChIInChI=1S/C28H38F4N8O4/c1-15(33)22(34)24(41)38-23(16-3-7-27(29,30)8-4-16)19-13-40-26(37-19)36-18(12-35-40)20-11-17(43-2)6-10-39(20)25(42)21-5-9-28(31,32)14-44-21/h12-13,15-17,20-21,23,34H,3-11,14,33H2,1-2H3,(H,38,41)/b34-22+
InChIKeyUWBRYTQCLDDEMF-PPOKSSTKSA-N
MW626.66 g/mol
LogP2.97
Rot. Bonds8

About 3-amino-N-[(4,4-difluorocyclohexyl)-[3-[1-(5,5-difluorooxane-2-carbonyl)-4-methoxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-iminobutanamide

3-amino-N-[(4,4-difluorocyclohexyl)-[3-[1-(5,5-difluorooxane-2-carbonyl)-4-methoxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-iminobutanamide (PubChem CID 171799000) has the molecular formula C28H38F4N8O4 and a molecular weight of 626.66 g/mol. Its IUPAC name is 3-amino-N-[(4,4-difluorocyclohexyl)-[3-[1-(5,5-difluorooxane-2-carbonyl)-4-methoxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-iminobutanamide.

Molecular Properties

Compound Name3-amino-N-[(4,4-difluorocyclohexyl)-[3-[1-(5,5-difluorooxane-2-carbonyl)-4-methoxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-iminobutanamide
PubChem CID171799000
Molecular FormulaC28H38F4N8O4
Molecular Weight626.66 g/mol
Exact Mass626.30
IUPAC Name3-amino-N-[(4,4-difluorocyclohexyl)-[3-[1-(5,5-difluorooxane-2-carbonyl)-4-methoxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-iminobutanamide
SMILES[H]/N=C(/C(=O)NC(c1cn2ncc(C3CC(OC)CCN3C(=O)C3CCC(F)(F)CO3)nc2n1)C1CCC(F)(F)CC1)C(C)N
InChIInChI=1S/C28H38F4N8O4/c1-15(33)22(34)24(41)38-23(16-3-7-27(29,30)8-4-16)19-13-40-26(37-19)36-18(12-35-40)20-11-17(43-2)6-10-39(20)25(42)21-5-9-28(31,32)14-44-21/h12-13,15-17,20-21,23,34H,3-11,14,33H2,1-2H3,(H,38,41)/b34-22+
InChIKeyUWBRYTQCLDDEMF-PPOKSSTKSA-N
XLogP2.97
TPSA160.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.66
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-amino-N-[(4,4-difluorocyclohexyl)-[3-[1-(5,5-difluorooxane-2-carbonyl)-4-methoxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-iminobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4,4-difluorocyclohexyl)-[3-[1-(5,5-difluorooxane-2-carbonyl)-4-methoxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-iminobutanamide?
The IUPAC name of 3-amino-N-[(4,4-difluorocyclohexyl)-[3-[1-(5,5-difluorooxane-2-carbonyl)-4-methoxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-iminobutanamide (CID 171799000) is 3-amino-N-[(4,4-difluorocyclohexyl)-[3-[1-(5,5-difluorooxane-2-carbonyl)-4-methoxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-iminobutanamide.
What is the SMILES notation for 3-amino-N-[(4,4-difluorocyclohexyl)-[3-[1-(5,5-difluorooxane-2-carbonyl)-4-methoxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-iminobutanamide?
The canonical SMILES for 3-amino-N-[(4,4-difluorocyclohexyl)-[3-[1-(5,5-difluorooxane-2-carbonyl)-4-methoxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-iminobutanamide is [H]/N=C(/C(=O)NC(c1cn2ncc(C3CC(OC)CCN3C(=O)C3CCC(F)(F)CO3)nc2n1)C1CCC(F)(F)CC1)C(C)N.
What is the InChIKey of 3-amino-N-[(4,4-difluorocyclohexyl)-[3-[1-(5,5-difluorooxane-2-carbonyl)-4-methoxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-iminobutanamide?
The InChIKey is UWBRYTQCLDDEMF-PPOKSSTKSA-N. The full InChI is InChI=1S/C28H38F4N8O4/c1-15(33)22(34)24(41)38-23(16-3-7-27(29,30)8-4-16)19-13-40-26(37-19)36-18(12-35-40)20-11-17(43-2)6-10-39(20)25(42)21-5-9-28(31,32)14-44-21/h12-13,15-17,20-21,23,34H,3-11,14,33H2,1-2H3,(H,38,41)/b34-22+.
What are the key properties of 3-amino-N-[(4,4-difluorocyclohexyl)-[3-[1-(5,5-difluorooxane-2-carbonyl)-4-methoxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-iminobutanamide?
3-amino-N-[(4,4-difluorocyclohexyl)-[3-[1-(5,5-difluorooxane-2-carbonyl)-4-methoxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-iminobutanamide has a molecular weight of 626.66 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4,4-difluorocyclohexyl)-[3-[1-(5,5-difluorooxane-2-carbonyl)-4-methoxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-iminobutanamide is sourced from PubChem (CID 171799000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).