1-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea

C15H19F2N3O2 — CID 100690740

IUPAC1-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea
SMILESC#C[C@@H](NC(=O)NCc1cccnc1OCC(F)F)C(C)C
InChIInChI=1S/C15H19F2N3O2/c1-4-12(10(2)3)20-15(21)19-8-11-6-5-7-18-14(11)22-9-13(16)17/h1,5-7,10,12-13H,8-9H2,2-3H3,(H2,19,20,21)/t12-/m1/s1
InChIKeyBXXVJRANRXRNKW-GFCCVEGCSA-N
MW311.33 g/mol
LogP2.18
Rot. Bonds7

About 1-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea

1-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea (PubChem CID 100690740) has the molecular formula C15H19F2N3O2 and a molecular weight of 311.33 g/mol. Its IUPAC name is 1-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea.

Molecular Properties

Compound Name1-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea
PubChem CID100690740
Molecular FormulaC15H19F2N3O2
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name1-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea
SMILESC#C[C@@H](NC(=O)NCc1cccnc1OCC(F)F)C(C)C
InChIInChI=1S/C15H19F2N3O2/c1-4-12(10(2)3)20-15(21)19-8-11-6-5-7-18-14(11)22-9-13(16)17/h1,5-7,10,12-13H,8-9H2,2-3H3,(H2,19,20,21)/t12-/m1/s1
InChIKeyBXXVJRANRXRNKW-GFCCVEGCSA-N
XLogP2.18
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-2-(methylamino)acetamide
CID 120705557
1-[1-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]urea
CID 126777375
1-[(2-ethoxy-3-pyridinyl)methyl]-3-pentan-3-ylurea
CID 47160556
1-[1-(2-bromophenyl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
CID 134006420
N-[2-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methylamino]-2-oxoethyl]-N-ethylprop-2-enamide
CID 167886364
N-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-4-methylpyrimidin-2-amine
CID 75436410
1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea
CID 47164188
1-[(2-methoxy-3-pyridinyl)methyl]-3-[(1R)-1-(5-methylfuran-2-yl)ethyl]urea
CID 94028469
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[1-(4-methylphenyl)propyl]urea
CID 42891466
1-[(2-ethoxy-3-pyridinyl)methyl]-3-(1-imidazol-1-ylpropan-2-yl)urea
CID 51082871
(2R)-2-amino-N-[(2-methoxy-3-pyridinyl)methyl]-3-methylbutanamide
CID 79012949
1-[(2-ethoxy-3-pyridinyl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea
CID 51082870

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea?
The IUPAC name of 1-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea (CID 100690740) is 1-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea.
What is the SMILES notation for 1-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea?
The canonical SMILES for 1-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea is C#C[C@@H](NC(=O)NCc1cccnc1OCC(F)F)C(C)C.
What is the InChIKey of 1-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea?
The InChIKey is BXXVJRANRXRNKW-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19F2N3O2/c1-4-12(10(2)3)20-15(21)19-8-11-6-5-7-18-14(11)22-9-13(16)17/h1,5-7,10,12-13H,8-9H2,2-3H3,(H2,19,20,21)/t12-/m1/s1.
What are the key properties of 1-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea?
1-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea has a molecular weight of 311.33 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea is sourced from PubChem (CID 100690740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).