1-[4-[2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-fluoroethanimidoyl]-3-fluorophenoxy]propan-2-ylurea

C21H24F2N4O3 — CID 123584977

IUPAC1-[4-[2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-fluoroethanimidoyl]-3-fluorophenoxy]propan-2-ylurea
SMILES[H]/N=C(\c1ccc(OCC(C)NC(N)=O)cc1F)C(F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C21H24F2N4O3/c1-12(27-21(25)28)10-29-14-4-6-16(17(22)8-14)20(24)19(23)18-7-5-15(9-26-18)30-11-13-2-3-13/h4-9,12-13,19,24H,2-3,10-11H2,1H3,(H3,25,27,28)/b24-20+
InChIKeyIZYGIIQIXLUYSR-HIXSDJFHSA-N
MW418.44 g/mol
LogP3.52
Rot. Bonds10

About 1-[4-[2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-fluoroethanimidoyl]-3-fluorophenoxy]propan-2-ylurea

1-[4-[2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-fluoroethanimidoyl]-3-fluorophenoxy]propan-2-ylurea (PubChem CID 123584977) has the molecular formula C21H24F2N4O3 and a molecular weight of 418.44 g/mol. Its IUPAC name is 1-[4-[2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-fluoroethanimidoyl]-3-fluorophenoxy]propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-fluoroethanimidoyl]-3-fluorophenoxy]propan-2-ylurea
PubChem CID123584977
Molecular FormulaC21H24F2N4O3
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC Name1-[4-[2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-fluoroethanimidoyl]-3-fluorophenoxy]propan-2-ylurea
SMILES[H]/N=C(\c1ccc(OCC(C)NC(N)=O)cc1F)C(F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C21H24F2N4O3/c1-12(27-21(25)28)10-29-14-4-6-16(17(22)8-14)20(24)19(23)18-7-5-15(9-26-18)30-11-13-2-3-13/h4-9,12-13,19,24H,2-3,10-11H2,1H3,(H3,25,27,28)/b24-20+
InChIKeyIZYGIIQIXLUYSR-HIXSDJFHSA-N
XLogP3.52
TPSA110.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]urea
CID 67778683
N-[1-[4-[6-(cyclopropylmethoxy)indazol-2-yl]-3,5-difluorophenoxy]propan-2-yl]acetamide
CID 77353586
2-[5-(cyclopropylmethoxy)-3-fluoro-2-pyridinyl]propanamide
CID 175704491
trans-(1R,2R)-N-[1-[5-(cyclopropylmethoxy)-2-pyridinyl]ethyl]-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide
CID 146460844
1-[1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-5-fluoro-3-pyridinyl]oxy]propan-2-yl]-3-methylurea
CID 77353934
[(2S)-1-[4-[6-(cyclopropylmethoxy)-3-fluoropyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenoxy]propan-2-yl]carbamic acid
CID 67778494
[(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]carbamic acid
CID 67778322
N-[(2S)-1-[[6-[5-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide
CID 67777812
N-[1-[5-(cyclopropylmethoxy)-2-pyridinyl]ethyl]-6-fluoro-1H-indole-2-carboxamide
CID 67289964
N-[(2S)-1-[[6-[6-(cyclopropylmethoxy)-2-ethyl-3H-1-benzofuran-2-yl]-3-pyridinyl]oxy]propan-2-yl]acetamide
CID 67778297
N-[1-[[5-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-4-fluoro-1H-pyrazol-3-yl]oxy]propan-2-yl]acetamide
CID 123858906
1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethanamine
CID 107715743

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-fluoroethanimidoyl]-3-fluorophenoxy]propan-2-ylurea?
The IUPAC name of 1-[4-[2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-fluoroethanimidoyl]-3-fluorophenoxy]propan-2-ylurea (CID 123584977) is 1-[4-[2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-fluoroethanimidoyl]-3-fluorophenoxy]propan-2-ylurea.
What is the SMILES notation for 1-[4-[2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-fluoroethanimidoyl]-3-fluorophenoxy]propan-2-ylurea?
The canonical SMILES for 1-[4-[2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-fluoroethanimidoyl]-3-fluorophenoxy]propan-2-ylurea is [H]/N=C(\c1ccc(OCC(C)NC(N)=O)cc1F)C(F)c1ccc(OCC2CC2)cn1.
What is the InChIKey of 1-[4-[2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-fluoroethanimidoyl]-3-fluorophenoxy]propan-2-ylurea?
The InChIKey is IZYGIIQIXLUYSR-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H24F2N4O3/c1-12(27-21(25)28)10-29-14-4-6-16(17(22)8-14)20(24)19(23)18-7-5-15(9-26-18)30-11-13-2-3-13/h4-9,12-13,19,24H,2-3,10-11H2,1H3,(H3,25,27,28)/b24-20+.
What are the key properties of 1-[4-[2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-fluoroethanimidoyl]-3-fluorophenoxy]propan-2-ylurea?
1-[4-[2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-fluoroethanimidoyl]-3-fluorophenoxy]propan-2-ylurea has a molecular weight of 418.44 g/mol, XLogP of 3.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-fluoroethanimidoyl]-3-fluorophenoxy]propan-2-ylurea is sourced from PubChem (CID 123584977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).