[3-[cyclopropyl-[[3-fluoro-5-methyl-4-(2-methylprop-1-enyl)-1H-pyrrol-2-yl]methylcarbamoyl]amino]piperidin-1-yl]oxy-methylazanide;yttrium

C20H31FN5O2Y- — CID 176708194

IUPAC[3-[cyclopropyl-[[3-fluoro-5-methyl-4-(2-methylprop-1-enyl)-1H-pyrrol-2-yl]methylcarbamoyl]amino]piperidin-1-yl]oxy-methylazanide;yttrium
SMILESC[N-]ON1CCCC(N(C(=O)NCc2[nH]c(C)c(C=C(C)C)c2F)C2CC2)C1.[Y]
InChIInChI=1S/C20H31FN5O2.Y/c1-13(2)10-17-14(3)24-18(19(17)21)11-23-20(27)26(15-7-8-15)16-6-5-9-25(12-16)28-22-4;/h10,15-16,24H,5-9,11-12H2,1-4H3,(H,23,27);/q-1;
InChIKeyLGERSMAXPULQMR-UHFFFAOYSA-N
MW481.41 g/mol
LogP3.87
Rot. Bonds7

About [3-[cyclopropyl-[[3-fluoro-5-methyl-4-(2-methylprop-1-enyl)-1H-pyrrol-2-yl]methylcarbamoyl]amino]piperidin-1-yl]oxy-methylazanide;yttrium

[3-[cyclopropyl-[[3-fluoro-5-methyl-4-(2-methylprop-1-enyl)-1H-pyrrol-2-yl]methylcarbamoyl]amino]piperidin-1-yl]oxy-methylazanide;yttrium (PubChem CID 176708194) has the molecular formula C20H31FN5O2Y- and a molecular weight of 481.41 g/mol. Its IUPAC name is [3-[cyclopropyl-[[3-fluoro-5-methyl-4-(2-methylprop-1-enyl)-1H-pyrrol-2-yl]methylcarbamoyl]amino]piperidin-1-yl]oxy-methylazanide;yttrium.

Molecular Properties

Compound Name[3-[cyclopropyl-[[3-fluoro-5-methyl-4-(2-methylprop-1-enyl)-1H-pyrrol-2-yl]methylcarbamoyl]amino]piperidin-1-yl]oxy-methylazanide;yttrium
PubChem CID176708194
Molecular FormulaC20H31FN5O2Y-
Molecular Weight481.41 g/mol
Exact Mass481.15
IUPAC Name[3-[cyclopropyl-[[3-fluoro-5-methyl-4-(2-methylprop-1-enyl)-1H-pyrrol-2-yl]methylcarbamoyl]amino]piperidin-1-yl]oxy-methylazanide;yttrium
SMILESC[N-]ON1CCCC(N(C(=O)NCc2[nH]c(C)c(C=C(C)C)c2F)C2CC2)C1.[Y]
InChIInChI=1S/C20H31FN5O2.Y/c1-13(2)10-17-14(3)24-18(19(17)21)11-23-20(27)26(15-7-8-15)16-6-5-9-25(12-16)28-22-4;/h10,15-16,24H,5-9,11-12H2,1-4H3,(H,23,27);/q-1;
InChIKeyLGERSMAXPULQMR-UHFFFAOYSA-N
XLogP3.87
TPSA74.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N'-cyclopropyl-1-N-[[3-fluoro-5-methyl-4-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-1H-pyrrol-2-yl]methyl]-1-N'-piperidin-3-ylethene-1,1-diamine
CID 176708365
(3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide
CID 176708355
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 165119686
(3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide
CID 165119771
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide
CID 177106134
(3R)-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 176708435
3-[cyclopropyl(2H-indazol-3-ylmethylcarbamoyl)amino]-N-methylpiperidine-1-carboxamide
CID 176708224
3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea
CID 168958303
1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea
CID 176708322
3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea
CID 170011355
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[(3R)-1-[2-[(2R)-1,4-dioxan-2-yl]acetyl]piperidin-3-yl]urea
CID 165119777
3-[cyclopropyl-[(5-ethyl-1H-indol-2-yl)methylcarbamoyl]amino]piperidine-1-carboxamide
CID 176708330

Frequently Asked Questions

What is the IUPAC name of [3-[cyclopropyl-[[3-fluoro-5-methyl-4-(2-methylprop-1-enyl)-1H-pyrrol-2-yl]methylcarbamoyl]amino]piperidin-1-yl]oxy-methylazanide;yttrium?
The IUPAC name of [3-[cyclopropyl-[[3-fluoro-5-methyl-4-(2-methylprop-1-enyl)-1H-pyrrol-2-yl]methylcarbamoyl]amino]piperidin-1-yl]oxy-methylazanide;yttrium (CID 176708194) is [3-[cyclopropyl-[[3-fluoro-5-methyl-4-(2-methylprop-1-enyl)-1H-pyrrol-2-yl]methylcarbamoyl]amino]piperidin-1-yl]oxy-methylazanide;yttrium.
What is the SMILES notation for [3-[cyclopropyl-[[3-fluoro-5-methyl-4-(2-methylprop-1-enyl)-1H-pyrrol-2-yl]methylcarbamoyl]amino]piperidin-1-yl]oxy-methylazanide;yttrium?
The canonical SMILES for [3-[cyclopropyl-[[3-fluoro-5-methyl-4-(2-methylprop-1-enyl)-1H-pyrrol-2-yl]methylcarbamoyl]amino]piperidin-1-yl]oxy-methylazanide;yttrium is C[N-]ON1CCCC(N(C(=O)NCc2[nH]c(C)c(C=C(C)C)c2F)C2CC2)C1.[Y].
What is the InChIKey of [3-[cyclopropyl-[[3-fluoro-5-methyl-4-(2-methylprop-1-enyl)-1H-pyrrol-2-yl]methylcarbamoyl]amino]piperidin-1-yl]oxy-methylazanide;yttrium?
The InChIKey is LGERSMAXPULQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN5O2.Y/c1-13(2)10-17-14(3)24-18(19(17)21)11-23-20(27)26(15-7-8-15)16-6-5-9-25(12-16)28-22-4;/h10,15-16,24H,5-9,11-12H2,1-4H3,(H,23,27);/q-1;.
What are the key properties of [3-[cyclopropyl-[[3-fluoro-5-methyl-4-(2-methylprop-1-enyl)-1H-pyrrol-2-yl]methylcarbamoyl]amino]piperidin-1-yl]oxy-methylazanide;yttrium?
[3-[cyclopropyl-[[3-fluoro-5-methyl-4-(2-methylprop-1-enyl)-1H-pyrrol-2-yl]methylcarbamoyl]amino]piperidin-1-yl]oxy-methylazanide;yttrium has a molecular weight of 481.41 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[cyclopropyl-[[3-fluoro-5-methyl-4-(2-methylprop-1-enyl)-1H-pyrrol-2-yl]methylcarbamoyl]amino]piperidin-1-yl]oxy-methylazanide;yttrium is sourced from PubChem (CID 176708194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).