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

C23H28F4N6O2 — CID 153210570

IUPAC1-acetyl-N'-[4-(3-amino-4,4,4-trifluoro-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)F)c1ccc(/N=C(\N)C2=C(N[C@@H]3CCOC3)CCN(C(C)=O)C2)c(F)c1
InChIInChI=1S/C23H28F4N6O2/c1-13(34)33-7-5-19(31-15-6-8-35-12-15)17(11-33)22(29)32-20-4-3-14(9-18(20)24)16(10-30-2)21(28)23(25,26)27/h3-4,9-10,15,31H,5-8,11-12,28H2,1-2H3,(H2,29,32)/b21-16?,30-10+/t15-/m1/s1
InChIKeyKWDYRLDZRFFULF-CEPDQACTSA-N
MW496.51 g/mol
LogP2.63
Rot. Bonds6

About 1-acetyl-N'-[4-(3-amino-4,4,4-trifluoro-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-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 153210570) has the molecular formula C23H28F4N6O2 and a molecular weight of 496.51 g/mol. Its IUPAC name is 1-acetyl-N'-[4-(3-amino-4,4,4-trifluoro-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-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID153210570
Molecular FormulaC23H28F4N6O2
Molecular Weight496.51 g/mol
Exact Mass496.22
IUPAC Name1-acetyl-N'-[4-(3-amino-4,4,4-trifluoro-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)F)c1ccc(/N=C(\N)C2=C(N[C@@H]3CCOC3)CCN(C(C)=O)C2)c(F)c1
InChIInChI=1S/C23H28F4N6O2/c1-13(34)33-7-5-19(31-15-6-8-35-12-15)17(11-33)22(29)32-20-4-3-14(9-18(20)24)16(10-30-2)21(28)23(25,26)27/h3-4,9-10,15,31H,5-8,11-12,28H2,1-2H3,(H2,29,32)/b21-16?,30-10+/t15-/m1/s1
InChIKeyKWDYRLDZRFFULF-CEPDQACTSA-N
XLogP2.63
TPSA118.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 52.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[4-(3-amino-4,4,4-trifluoro-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-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 153210570) is 1-acetyl-N'-[4-(3-amino-4,4,4-trifluoro-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-4,4,4-trifluoro-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-4,4,4-trifluoro-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)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-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is KWDYRLDZRFFULF-CEPDQACTSA-N. The full InChI is InChI=1S/C23H28F4N6O2/c1-13(34)33-7-5-19(31-15-6-8-35-12-15)17(11-33)22(29)32-20-4-3-14(9-18(20)24)16(10-30-2)21(28)23(25,26)27/h3-4,9-10,15,31H,5-8,11-12,28H2,1-2H3,(H2,29,32)/b21-16?,30-10+/t15-/m1/s1.
What are the key properties of 1-acetyl-N'-[4-(3-amino-4,4,4-trifluoro-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-4,4,4-trifluoro-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 496.51 g/mol, XLogP of 2.63, 6 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-4,4,4-trifluoro-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 153210570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).