(2E)-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-iodoimino-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide

C21H27FIN5O — CID 139449318

IUPAC(2E)-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-iodoimino-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide
SMILESCC(C)CN1CC[C@H](NC(=O)/C(=N/I)c2cccc(-c3cnn(C)c3)c2)[C@@H](F)C1
InChIInChI=1S/C21H27FIN5O/c1-14(2)11-28-8-7-19(18(22)13-28)25-21(29)20(26-23)16-6-4-5-15(9-16)17-10-24-27(3)12-17/h4-6,9-10,12,14,18-19H,7-8,11,13H2,1-3H3,(H,25,29)/b26-20+/t18-,19-/m0/s1
InChIKeyGVYUFFAOJCCIQL-NDTLCXKASA-N
MW511.38 g/mol
LogP3.41
Rot. Bonds6

About (2E)-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-iodoimino-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide

(2E)-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-iodoimino-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide (PubChem CID 139449318) has the molecular formula C21H27FIN5O and a molecular weight of 511.38 g/mol. Its IUPAC name is (2E)-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-iodoimino-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide.

Molecular Properties

Compound Name(2E)-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-iodoimino-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide
PubChem CID139449318
Molecular FormulaC21H27FIN5O
Molecular Weight511.38 g/mol
Exact Mass511.12
IUPAC Name(2E)-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-iodoimino-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide
SMILESCC(C)CN1CC[C@H](NC(=O)/C(=N/I)c2cccc(-c3cnn(C)c3)c2)[C@@H](F)C1
InChIInChI=1S/C21H27FIN5O/c1-14(2)11-28-8-7-19(18(22)13-28)25-21(29)20(26-23)16-6-4-5-15(9-16)17-10-24-27(3)12-17/h4-6,9-10,12,14,18-19H,7-8,11,13H2,1-3H3,(H,25,29)/b26-20+/t18-,19-/m0/s1
InChIKeyGVYUFFAOJCCIQL-NDTLCXKASA-N
XLogP3.41
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide
CID 153337278
N-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)benzamide
CID 110486267
N-[(3S,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-pyridin-3-yl-1H-indazole-3-carboxamide
CID 118381227
3-(1-methylpyrazol-4-yl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]benzamide
CID 119058818
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-(1-methylpyrazol-4-yl)phenyl]methanone
CID 119072767
N-tert-butyl-3-(1-methylpyrazol-4-yl)benzamide
CID 110486270
2-[1-(2-methylpropyl)pyrrolidin-3-yl]-N-[2-(1-methylpyrazol-4-yl)-1,6-naphthyridin-7-yl]acetamide
CID 138589895
2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 90926280
2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 91251709
6-[3-(hydroxymethyl)phenyl]-N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 56862503
3-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)propyl]benzamide
CID 119059594
1,1,1-trifluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]propan-2-ol
CID 72944227

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-iodoimino-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide?
The IUPAC name of (2E)-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-iodoimino-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide (CID 139449318) is (2E)-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-iodoimino-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide.
What is the SMILES notation for (2E)-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-iodoimino-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide?
The canonical SMILES for (2E)-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-iodoimino-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide is CC(C)CN1CC[C@H](NC(=O)/C(=N/I)c2cccc(-c3cnn(C)c3)c2)[C@@H](F)C1.
What is the InChIKey of (2E)-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-iodoimino-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide?
The InChIKey is GVYUFFAOJCCIQL-NDTLCXKASA-N. The full InChI is InChI=1S/C21H27FIN5O/c1-14(2)11-28-8-7-19(18(22)13-28)25-21(29)20(26-23)16-6-4-5-15(9-16)17-10-24-27(3)12-17/h4-6,9-10,12,14,18-19H,7-8,11,13H2,1-3H3,(H,25,29)/b26-20+/t18-,19-/m0/s1.
What are the key properties of (2E)-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-iodoimino-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide?
(2E)-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-iodoimino-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide has a molecular weight of 511.38 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-iodoimino-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 139449318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).