[(1S,2R,4R)-2-amino-4-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]cyclohexyl] acetate

C25H25F2N5O3 — CID 46178457

IUPAC[(1S,2R,4R)-2-amino-4-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]cyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@H]1N
InChIInChI=1S/C25H25F2N5O3/c1-13(33)35-22-8-5-14(11-19(22)29)15-9-10-30-12-21(15)32-25(34)24-18(28)6-7-20(31-24)23-16(26)3-2-4-17(23)27/h2-4,6-7,9-10,12,14,19,22H,5,8,11,28-29H2,1H3,(H,32,34)/t14-,19-,22+/m1/s1
InChIKeyRLNIAWBOMPKHQY-WTGRHJARSA-N
MW481.50 g/mol
LogP3.78
Rot. Bonds5

About [(1S,2R,4R)-2-amino-4-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]cyclohexyl] acetate

[(1S,2R,4R)-2-amino-4-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]cyclohexyl] acetate (PubChem CID 46178457) has the molecular formula C25H25F2N5O3 and a molecular weight of 481.50 g/mol. Its IUPAC name is [(1S,2R,4R)-2-amino-4-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]cyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2R,4R)-2-amino-4-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]cyclohexyl] acetate
PubChem CID46178457
Molecular FormulaC25H25F2N5O3
Molecular Weight481.50 g/mol
Exact Mass481.19
IUPAC Name[(1S,2R,4R)-2-amino-4-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]cyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@H]1N
InChIInChI=1S/C25H25F2N5O3/c1-13(33)35-22-8-5-14(11-19(22)29)15-9-10-30-12-21(15)32-25(34)24-18(28)6-7-20(31-24)23-16(26)3-2-4-17(23)27/h2-4,6-7,9-10,12,14,19,22H,5,8,11,28-29H2,1H3,(H,32,34)/t14-,19-,22+/m1/s1
InChIKeyRLNIAWBOMPKHQY-WTGRHJARSA-N
XLogP3.78
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,4R)-2-amino-4-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]cyclohexyl] acetate 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 [(1S,2R,4R)-2-amino-4-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]cyclohexyl] acetate?
The IUPAC name of [(1S,2R,4R)-2-amino-4-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]cyclohexyl] acetate (CID 46178457) is [(1S,2R,4R)-2-amino-4-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]cyclohexyl] acetate.
What is the SMILES notation for [(1S,2R,4R)-2-amino-4-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]cyclohexyl] acetate?
The canonical SMILES for [(1S,2R,4R)-2-amino-4-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]cyclohexyl] acetate is CC(=O)O[C@H]1CC[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@H]1N.
What is the InChIKey of [(1S,2R,4R)-2-amino-4-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]cyclohexyl] acetate?
The InChIKey is RLNIAWBOMPKHQY-WTGRHJARSA-N. The full InChI is InChI=1S/C25H25F2N5O3/c1-13(33)35-22-8-5-14(11-19(22)29)15-9-10-30-12-21(15)32-25(34)24-18(28)6-7-20(31-24)23-16(26)3-2-4-17(23)27/h2-4,6-7,9-10,12,14,19,22H,5,8,11,28-29H2,1H3,(H,32,34)/t14-,19-,22+/m1/s1.
What are the key properties of [(1S,2R,4R)-2-amino-4-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]cyclohexyl] acetate?
[(1S,2R,4R)-2-amino-4-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]cyclohexyl] acetate has a molecular weight of 481.50 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-2-amino-4-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]cyclohexyl] acetate is sourced from PubChem (CID 46178457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).