amino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine

C58H58F2N12O4 — CID 159679157

IUPACamino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine
SMILESNO.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1.[H]/N=C(\ON)c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1
InChIInChI=1S/C29H29FN6O2.C29H26FN5O.H3NO/c1-18-14-26(36(35-18)23-9-5-8-22(15-23)28(31)38-32)29(37)34-25-16-21(12-13-24(25)30)27(33-17-19-10-11-19)20-6-3-2-4-7-20;1-19-15-27(35(34-19)24-10-6-9-23(17-24)31-2)29(36)33-26-16-22(13-14-25(26)30)28(32-18-20-11-12-20)21-7-4-3-5-8-21;1-2/h2-9,12-16,19,27,31,33H,10-11,17,32H2,1H3,(H,34,37);3-10,13-17,20,28,32H,11-12,18H2,1H3,(H,33,36);2H,1H2/b31-28-;;
InChIKeyMUZNDJVUJLXYPK-PXFLLXAKSA-N
MW1025.18 g/mol
LogP10.42
Rot. Bonds17

About amino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine

amino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine (PubChem CID 159679157) has the molecular formula C58H58F2N12O4 and a molecular weight of 1025.18 g/mol. Its IUPAC name is amino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine.

Molecular Properties

Compound Nameamino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine
PubChem CID159679157
Molecular FormulaC58H58F2N12O4
Molecular Weight1025.18 g/mol
Exact Mass1024.47
IUPAC Nameamino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine
SMILESNO.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1.[H]/N=C(\ON)c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1
InChIInChI=1S/C29H29FN6O2.C29H26FN5O.H3NO/c1-18-14-26(36(35-18)23-9-5-8-22(15-23)28(31)38-32)29(37)34-25-16-21(12-13-24(25)30)27(33-17-19-10-11-19)20-6-3-2-4-7-20;1-19-15-27(35(34-19)24-10-6-9-23(17-24)31-2)29(36)33-26-16-22(13-14-25(26)30)28(32-18-20-11-12-20)21-7-4-3-5-8-21;1-2/h2-9,12-16,19,27,31,33H,10-11,17,32H2,1H3,(H,34,37);3-10,13-17,20,28,32H,11-12,18H2,1H3,(H,33,36);2H,1H2/b31-28-;;
InChIKeyMUZNDJVUJLXYPK-PXFLLXAKSA-N
XLogP10.42
TPSA227.61 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001025.18
LogP ≤ 510.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of amino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine?
The IUPAC name of amino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine (CID 159679157) is amino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine.
What is the SMILES notation for amino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine?
The canonical SMILES for amino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine is NO.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1.[H]/N=C(\ON)c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1.
What is the InChIKey of amino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine?
The InChIKey is MUZNDJVUJLXYPK-PXFLLXAKSA-N. The full InChI is InChI=1S/C29H29FN6O2.C29H26FN5O.H3NO/c1-18-14-26(36(35-18)23-9-5-8-22(15-23)28(31)38-32)29(37)34-25-16-21(12-13-24(25)30)27(33-17-19-10-11-19)20-6-3-2-4-7-20;1-19-15-27(35(34-19)24-10-6-9-23(17-24)31-2)29(36)33-26-16-22(13-14-25(26)30)28(32-18-20-11-12-20)21-7-4-3-5-8-21;1-2/h2-9,12-16,19,27,31,33H,10-11,17,32H2,1H3,(H,34,37);3-10,13-17,20,28,32H,11-12,18H2,1H3,(H,33,36);2H,1H2/b31-28-;;.
What are the key properties of amino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine?
amino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine has a molecular weight of 1025.18 g/mol, XLogP of 10.42, 17 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine is sourced from PubChem (CID 159679157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).