3-amino-5-imino-2-methylpent-3-en-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;4,4-difluorocyclohexan-1-amine;2-[1-[6-[(4,4-difluorocyclohexyl)amino]-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;ethyl 2-amino-4-iminobut-2-enoate

C54H76Cl3F4N13O5 — CID 158279729

About 3-amino-5-imino-2-methylpent-3-en-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;4,4-difluorocyclohexan-1-amine;2-[1-[6-[(4,4-difluorocyclohexyl)amino]-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;ethyl 2-amino-4-iminobut-2-enoate

3-amino-5-imino-2-methylpent-3-en-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;4,4-difluorocyclohexan-1-amine;2-[1-[6-[(4,4-difluorocyclohexyl)amino]-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;ethyl 2-amino-4-iminobut-2-enoate (PubChem CID 158279729) has the molecular formula C54H76Cl3F4N13O5 and a molecular weight of 1169.64 g/mol. Its IUPAC name is 3-amino-5-imino-2-methylpent-3-en-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;4,4-difluorocyclohexan-1-amine;2-[1-[6-[(4,4-difluorocyclohexyl)amino]-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;ethyl 2-amino-4-iminobut-2-enoate.

Molecular Properties

• Compound Name: 3-amino-5-imino-2-methylpent-3-en-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;4,4-difluorocyclohexan-1-amine;2-[1-[6-[(4,4-difluorocyclohexyl)amino]-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;ethyl 2-amino-4-iminobut-2-enoate
• PubChem CID: 158279729
• Molecular Formula: C54H76Cl3F4N13O5
• Molecular Weight: 1169.64 g/mol
• Exact Mass: 1167.51
• IUPAC Name: 3-amino-5-imino-2-methylpent-3-en-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;4,4-difluorocyclohexan-1-amine;2-[1-[6-[(4,4-difluorocyclohexyl)amino]-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;ethyl 2-amino-4-iminobut-2-enoate
• SMILES: Cc1cc(Cl)nc(-n2ccc(C(C)(C)O)n2)c1.Cc1cc(Cl)nc(Cl)c1.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(C)(C)O)n2)c1.NC1CCC(F)(F)CC1.[H]/N=C/C=C(N)C(=O)OCC.[H]/N=C/C=C(N)C(C)(C)O
• InChI: InChI=1S/C18H24F2N4O.C12H14ClN3O.C6H5Cl2N.C6H11F2N.C6H10N2O2.C6H12N2O/c1-12-10-15(21-13-4-7-18(19,20)8-5-13)22-16(11-12)24-9-6-14(23-24)17(2,3)25;1-8-6-10(13)14-11(7-8)16-5-4-9(15-16)12(2,3)17;1-4-2-5(7)9-6(8)3-4;7-6(8)3-1-5(9)2-4-6;1-2-10-6(9)5(8)3-4-7;1-6(2,9)5(8)3-4-7/h6,9-11,13,25H,4-5,7-8H2,1-3H3,(H,21,22);4-7,17H,1-3H3;2-3H,1H3;5H,1-4,9H2;3-4,7H,2,8H2,1H3;3-4,7,9H,8H2,1-2H3/b;;;;2*5-3?,7-4+
• InChIKey: VAHJZLNNRWOHEK-WEFIEPPMSA-N
• XLogP: 10.76
• TPSA: 299.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1169.64
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-imino-2-methylpent-3-en-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;4,4-difluorocyclohexan-1-amine;2-[1-[6-[(4,4-difluorocyclohexyl)amino]-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;ethyl 2-amino-4-iminobut-2-enoate?

The IUPAC name of 3-amino-5-imino-2-methylpent-3-en-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;4,4-difluorocyclohexan-1-amine;2-[1-[6-[(4,4-difluorocyclohexyl)amino]-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;ethyl 2-amino-4-iminobut-2-enoate (CID 158279729) is 3-amino-5-imino-2-methylpent-3-en-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;4,4-difluorocyclohexan-1-amine;2-[1-[6-[(4,4-difluorocyclohexyl)amino]-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;ethyl 2-amino-4-iminobut-2-enoate.

What is the SMILES notation for 3-amino-5-imino-2-methylpent-3-en-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;4,4-difluorocyclohexan-1-amine;2-[1-[6-[(4,4-difluorocyclohexyl)amino]-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;ethyl 2-amino-4-iminobut-2-enoate?

The canonical SMILES for 3-amino-5-imino-2-methylpent-3-en-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;4,4-difluorocyclohexan-1-amine;2-[1-[6-[(4,4-difluorocyclohexyl)amino]-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;ethyl 2-amino-4-iminobut-2-enoate is Cc1cc(Cl)nc(-n2ccc(C(C)(C)O)n2)c1.Cc1cc(Cl)nc(Cl)c1.Cc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(C)(C)O)n2)c1.NC1CCC(F)(F)CC1.[H]/N=C/C=C(N)C(=O)OCC.[H]/N=C/C=C(N)C(C)(C)O.

What is the InChIKey of 3-amino-5-imino-2-methylpent-3-en-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;4,4-difluorocyclohexan-1-amine;2-[1-[6-[(4,4-difluorocyclohexyl)amino]-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;ethyl 2-amino-4-iminobut-2-enoate?

The InChIKey is VAHJZLNNRWOHEK-WEFIEPPMSA-N. The full InChI is InChI=1S/C18H24F2N4O.C12H14ClN3O.C6H5Cl2N.C6H11F2N.C6H10N2O2.C6H12N2O/c1-12-10-15(21-13-4-7-18(19,20)8-5-13)22-16(11-12)24-9-6-14(23-24)17(2,3)25;1-8-6-10(13)14-11(7-8)16-5-4-9(15-16)12(2,3)17;1-4-2-5(7)9-6(8)3-4;7-6(8)3-1-5(9)2-4-6;1-2-10-6(9)5(8)3-4-7;1-6(2,9)5(8)3-4-7/h6,9-11,13,25H,4-5,7-8H2,1-3H3,(H,21,22);4-7,17H,1-3H3;2-3H,1H3;5H,1-4,9H2;3-4,7H,2,8H2,1H3;3-4,7,9H,8H2,1-2H3/b;;;;2*5-3?,7-4+.

What are the key properties of 3-amino-5-imino-2-methylpent-3-en-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;4,4-difluorocyclohexan-1-amine;2-[1-[6-[(4,4-difluorocyclohexyl)amino]-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;ethyl 2-amino-4-iminobut-2-enoate?

3-amino-5-imino-2-methylpent-3-en-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;4,4-difluorocyclohexan-1-amine;2-[1-[6-[(4,4-difluorocyclohexyl)amino]-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;ethyl 2-amino-4-iminobut-2-enoate has a molecular weight of 1169.64 g/mol, XLogP of 10.76, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-imino-2-methylpent-3-en-2-ol;2-[1-(6-chloro-4-methyl-2-pyridinyl)pyrazol-3-yl]propan-2-ol;2,6-dichloro-4-methylpyridine;4,4-difluorocyclohexan-1-amine;2-[1-[6-[(4,4-difluorocyclohexyl)amino]-4-methyl-2-pyridinyl]pyrazol-3-yl]propan-2-ol;ethyl 2-amino-4-iminobut-2-enoate is sourced from PubChem (CID 158279729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).