N'-(2-aminoethyl)ethane-1,2-diamine;(3-amino-4-fluorophenyl)-(3-isocyanophenyl)methanol;N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;methane;thionyl dichloride;hydrochloride

C92H94Cl3F3N20O7S — CID 158562701

About N'-(2-aminoethyl)ethane-1,2-diamine;(3-amino-4-fluorophenyl)-(3-isocyanophenyl)methanol;N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;methane;thionyl dichloride;hydrochloride

N'-(2-aminoethyl)ethane-1,2-diamine;(3-amino-4-fluorophenyl)-(3-isocyanophenyl)methanol;N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;methane;thionyl dichloride;hydrochloride (PubChem CID 158562701) has the molecular formula C92H94Cl3F3N20O7S and a molecular weight of 1787.32 g/mol. Its IUPAC name is N'-(2-aminoethyl)ethane-1,2-diamine;(3-amino-4-fluorophenyl)-(3-isocyanophenyl)methanol;N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;methane;thionyl dichloride;hydrochloride.

Molecular Properties

• Compound Name: N'-(2-aminoethyl)ethane-1,2-diamine;(3-amino-4-fluorophenyl)-(3-isocyanophenyl)methanol;N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;methane;thionyl dichloride;hydrochloride
• PubChem CID: 158562701
• Molecular Formula: C92H94Cl3F3N20O7S
• Molecular Weight: 1787.32 g/mol
• Exact Mass: 1784.64
• IUPAC Name: N'-(2-aminoethyl)ethane-1,2-diamine;(3-amino-4-fluorophenyl)-(3-isocyanophenyl)methanol;N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;methane;thionyl dichloride;hydrochloride
• SMILES: C.C.Cc1cc(C(=O)O)n(-c2cccc(C#N)c2)n1.Cl.NCC1CC1.NCCNCCN.O=S(Cl)Cl.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(NCC3CC3)c3cccc(C#N)c3)ccc2F)c1.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(O)c3cccc(C#N)c3)ccc2F)c1.[C-]#[N+]c1cccc(C(O)c2ccc(F)c(N)c2)c1
• InChI: InChI=1S/C30H25FN6O.C26H18FN5O2.C14H11FN2O.C12H9N3O2.C4H13N3.C4H9N.2CH4.Cl2OS.ClH/c1-19-13-28(37(36-19)25-8-4-7-24(16-25)33-2)30(38)35-27-15-23(11-12-26(27)31)29(34-18-20-9-10-20)22-6-3-5-21(14-22)17-32;1-16-11-24(32(31-16)21-8-4-7-20(14-21)29-2)26(34)30-23-13-19(9-10-22(23)27)25(33)18-6-3-5-17(12-18)15-28;1-17-11-4-2-3-9(7-11)14(18)10-5-6-12(15)13(16)8-10;1-8-5-11(12(16)17)15(14-8)10-4-2-3-9(6-10)7-13;5-1-3-7-4-2-6;5-3-4-1-2-4;;;1-4(2)3;/h3-8,11-16,20,29,34H,9-10,18H2,1H3,(H,35,38);3-14,25,33H,1H3,(H,30,34);2-8,14,18H,16H2;2-6H,1H3,(H,16,17);7H,1-6H2;4H,1-3,5H2;2*1H4;;1H
• InChIKey: FUJGQZAHLFFCRT-UHFFFAOYSA-N
• XLogP: 17.54
• TPSA: 419.08 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1787.32
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;(3-amino-4-fluorophenyl)-(3-isocyanophenyl)methanol;N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;methane;thionyl dichloride;hydrochloride?

The IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;(3-amino-4-fluorophenyl)-(3-isocyanophenyl)methanol;N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;methane;thionyl dichloride;hydrochloride (CID 158562701) is N'-(2-aminoethyl)ethane-1,2-diamine;(3-amino-4-fluorophenyl)-(3-isocyanophenyl)methanol;N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;methane;thionyl dichloride;hydrochloride.

What is the SMILES notation for N'-(2-aminoethyl)ethane-1,2-diamine;(3-amino-4-fluorophenyl)-(3-isocyanophenyl)methanol;N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;methane;thionyl dichloride;hydrochloride?

The canonical SMILES for N'-(2-aminoethyl)ethane-1,2-diamine;(3-amino-4-fluorophenyl)-(3-isocyanophenyl)methanol;N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;methane;thionyl dichloride;hydrochloride is C.C.Cc1cc(C(=O)O)n(-c2cccc(C#N)c2)n1.Cl.NCC1CC1.NCCNCCN.O=S(Cl)Cl.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(NCC3CC3)c3cccc(C#N)c3)ccc2F)c1.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(O)c3cccc(C#N)c3)ccc2F)c1.[C-]#[N+]c1cccc(C(O)c2ccc(F)c(N)c2)c1.

What is the InChIKey of N'-(2-aminoethyl)ethane-1,2-diamine;(3-amino-4-fluorophenyl)-(3-isocyanophenyl)methanol;N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;methane;thionyl dichloride;hydrochloride?

The InChIKey is FUJGQZAHLFFCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O.C26H18FN5O2.C14H11FN2O.C12H9N3O2.C4H13N3.C4H9N.2CH4.Cl2OS.ClH/c1-19-13-28(37(36-19)25-8-4-7-24(16-25)33-2)30(38)35-27-15-23(11-12-26(27)31)29(34-18-20-9-10-20)22-6-3-5-21(14-22)17-32;1-16-11-24(32(31-16)21-8-4-7-20(14-21)29-2)26(34)30-23-13-19(9-10-22(23)27)25(33)18-6-3-5-17(12-18)15-28;1-17-11-4-2-3-9(7-11)14(18)10-5-6-12(15)13(16)8-10;1-8-5-11(12(16)17)15(14-8)10-4-2-3-9(6-10)7-13;5-1-3-7-4-2-6;5-3-4-1-2-4;;;1-4(2)3;/h3-8,11-16,20,29,34H,9-10,18H2,1H3,(H,35,38);3-14,25,33H,1H3,(H,30,34);2-8,14,18H,16H2;2-6H,1H3,(H,16,17);7H,1-6H2;4H,1-3,5H2;2*1H4;;1H.

What are the key properties of N'-(2-aminoethyl)ethane-1,2-diamine;(3-amino-4-fluorophenyl)-(3-isocyanophenyl)methanol;N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;methane;thionyl dichloride;hydrochloride?

N'-(2-aminoethyl)ethane-1,2-diamine;(3-amino-4-fluorophenyl)-(3-isocyanophenyl)methanol;N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;methane;thionyl dichloride;hydrochloride has a molecular weight of 1787.32 g/mol, XLogP of 17.54, 22 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminoethyl)ethane-1,2-diamine;(3-amino-4-fluorophenyl)-(3-isocyanophenyl)methanol;N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;methane;thionyl dichloride;hydrochloride is sourced from PubChem (CID 158562701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).