1-acetyl-N'-[4-(3-amino-4,4-difluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide

C23H29F3N6O2 — CID 149146272

IUPAC1-acetyl-N'-[4-(3-amino-4,4-difluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC/N=C/C(=C(N)C(F)F)c1ccc(/N=C(\N)C2=C(N[C@@H]3CCOC3)CCN(C(C)=O)C2)c(F)c1
InChIInChI=1S/C23H29F3N6O2/c1-13(33)32-7-5-19(30-15-6-8-34-12-15)17(11-32)23(28)31-20-4-3-14(9-18(20)24)16(10-29-2)21(27)22(25)26/h3-4,9-10,15,22,30H,5-8,11-12,27H2,1-2H3,(H2,28,31)/b21-16?,29-10+/t15-/m1/s1
InChIKeyXKAURNAEOQKFNZ-UQUMFHRWSA-N
MW478.52 g/mol
LogP2.33
Rot. Bonds7

About 1-acetyl-N'-[4-(3-amino-4,4-difluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-N'-[4-(3-amino-4,4-difluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 149146272) has the molecular formula C23H29F3N6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 1-acetyl-N'-[4-(3-amino-4,4-difluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[4-(3-amino-4,4-difluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID149146272
Molecular FormulaC23H29F3N6O2
Molecular Weight478.52 g/mol
Exact Mass478.23
IUPAC Name1-acetyl-N'-[4-(3-amino-4,4-difluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC/N=C/C(=C(N)C(F)F)c1ccc(/N=C(\N)C2=C(N[C@@H]3CCOC3)CCN(C(C)=O)C2)c(F)c1
InChIInChI=1S/C23H29F3N6O2/c1-13(33)32-7-5-19(30-15-6-8-34-12-15)17(11-32)23(28)31-20-4-3-14(9-18(20)24)16(10-29-2)21(27)22(25)26/h3-4,9-10,15,22,30H,5-8,11-12,27H2,1-2H3,(H2,28,31)/b21-16?,29-10+/t15-/m1/s1
InChIKeyXKAURNAEOQKFNZ-UQUMFHRWSA-N
XLogP2.33
TPSA118.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-acetyl-N'-[4-(3-amino-4,4-difluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[4-(3-amino-4,4-difluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[4-(3-amino-4,4-difluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 149146272) is 1-acetyl-N'-[4-(3-amino-4,4-difluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[4-(3-amino-4,4-difluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[4-(3-amino-4,4-difluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide is C/N=C/C(=C(N)C(F)F)c1ccc(/N=C(\N)C2=C(N[C@@H]3CCOC3)CCN(C(C)=O)C2)c(F)c1.
What is the InChIKey of 1-acetyl-N'-[4-(3-amino-4,4-difluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is XKAURNAEOQKFNZ-UQUMFHRWSA-N. The full InChI is InChI=1S/C23H29F3N6O2/c1-13(33)32-7-5-19(30-15-6-8-34-12-15)17(11-32)23(28)31-20-4-3-14(9-18(20)24)16(10-29-2)21(27)22(25)26/h3-4,9-10,15,22,30H,5-8,11-12,27H2,1-2H3,(H2,28,31)/b21-16?,29-10+/t15-/m1/s1.
What are the key properties of 1-acetyl-N'-[4-(3-amino-4,4-difluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[4-(3-amino-4,4-difluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 478.52 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-[4-(3-amino-4,4-difluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 149146272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).