(Z)-N-(3,5-difluorophenyl)-2-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide

C20H26F2N4O3 — CID 88857944

IUPAC(Z)-N-(3,5-difluorophenyl)-2-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide
SMILES[H]/N=C/C(=C(/OC[C@H]1C[C@@H]1CO)C(=O)Nc1cc(F)cc(F)c1)N1CCN(C)CC1
InChIInChI=1S/C20H26F2N4O3/c1-25-2-4-26(5-3-25)18(10-23)19(29-12-14-6-13(14)11-27)20(28)24-17-8-15(21)7-16(22)9-17/h7-10,13-14,23,27H,2-6,11-12H2,1H3,(H,24,28)/b19-18-,23-10+/t13-,14-/m1/s1
InChIKeyXQYWDLBVTHJFRP-CSZMNZSNSA-N
MW408.45 g/mol
LogP1.66
Rot. Bonds8

About (Z)-N-(3,5-difluorophenyl)-2-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide

(Z)-N-(3,5-difluorophenyl)-2-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide (PubChem CID 88857944) has the molecular formula C20H26F2N4O3 and a molecular weight of 408.45 g/mol. Its IUPAC name is (Z)-N-(3,5-difluorophenyl)-2-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3,5-difluorophenyl)-2-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide
PubChem CID88857944
Molecular FormulaC20H26F2N4O3
Molecular Weight408.45 g/mol
Exact Mass408.20
IUPAC Name(Z)-N-(3,5-difluorophenyl)-2-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide
SMILES[H]/N=C/C(=C(/OC[C@H]1C[C@@H]1CO)C(=O)Nc1cc(F)cc(F)c1)N1CCN(C)CC1
InChIInChI=1S/C20H26F2N4O3/c1-25-2-4-26(5-3-25)18(10-23)19(29-12-14-6-13(14)11-27)20(28)24-17-8-15(21)7-16(22)9-17/h7-10,13-14,23,27H,2-6,11-12H2,1H3,(H,24,28)/b19-18-,23-10+/t13-,14-/m1/s1
InChIKeyXQYWDLBVTHJFRP-CSZMNZSNSA-N
XLogP1.66
TPSA88.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3,5-difluorophenyl)-2-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide?
The IUPAC name of (Z)-N-(3,5-difluorophenyl)-2-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide (CID 88857944) is (Z)-N-(3,5-difluorophenyl)-2-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide.
What is the SMILES notation for (Z)-N-(3,5-difluorophenyl)-2-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide?
The canonical SMILES for (Z)-N-(3,5-difluorophenyl)-2-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide is [H]/N=C/C(=C(/OC[C@H]1C[C@@H]1CO)C(=O)Nc1cc(F)cc(F)c1)N1CCN(C)CC1.
What is the InChIKey of (Z)-N-(3,5-difluorophenyl)-2-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide?
The InChIKey is XQYWDLBVTHJFRP-CSZMNZSNSA-N. The full InChI is InChI=1S/C20H26F2N4O3/c1-25-2-4-26(5-3-25)18(10-23)19(29-12-14-6-13(14)11-27)20(28)24-17-8-15(21)7-16(22)9-17/h7-10,13-14,23,27H,2-6,11-12H2,1H3,(H,24,28)/b19-18-,23-10+/t13-,14-/m1/s1.
What are the key properties of (Z)-N-(3,5-difluorophenyl)-2-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide?
(Z)-N-(3,5-difluorophenyl)-2-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide has a molecular weight of 408.45 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3,5-difluorophenyl)-2-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide is sourced from PubChem (CID 88857944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).