1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[(4-prop-1-en-2-ylfuran-2-yl)sulfonimidoyl]urea

C25H27FN4O4S — CID 166124130

IUPAC1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[(4-prop-1-en-2-ylfuran-2-yl)sulfonimidoyl]urea
SMILES[H]N=S(=O)(NC(=O)Nc1c(CC2CCC2)cc(F)cc1-c1ccnc(OC)c1)c1cc(C(=C)C)co1
InChIInChI=1S/C25H27FN4O4S/c1-15(2)19-12-23(34-14-19)35(27,32)30-25(31)29-24-18(9-16-5-4-6-16)10-20(26)13-21(24)17-7-8-28-22(11-17)33-3/h7-8,10-14,16H,1,4-6,9H2,2-3H3,(H3,27,29,30,31,32)
InChIKeyQQCFOJQZRRADMT-UHFFFAOYSA-N
MW498.58 g/mol
LogP6.01
Rot. Bonds8

About 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[(4-prop-1-en-2-ylfuran-2-yl)sulfonimidoyl]urea

1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[(4-prop-1-en-2-ylfuran-2-yl)sulfonimidoyl]urea (PubChem CID 166124130) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[(4-prop-1-en-2-ylfuran-2-yl)sulfonimidoyl]urea.

Molecular Properties

Compound Name1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[(4-prop-1-en-2-ylfuran-2-yl)sulfonimidoyl]urea
PubChem CID166124130
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC Name1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[(4-prop-1-en-2-ylfuran-2-yl)sulfonimidoyl]urea
SMILES[H]N=S(=O)(NC(=O)Nc1c(CC2CCC2)cc(F)cc1-c1ccnc(OC)c1)c1cc(C(=C)C)co1
InChIInChI=1S/C25H27FN4O4S/c1-15(2)19-12-23(34-14-19)35(27,32)30-25(31)29-24-18(9-16-5-4-6-16)10-20(26)13-21(24)17-7-8-28-22(11-17)33-3/h7-8,10-14,16H,1,4-6,9H2,2-3H3,(H3,27,29,30,31,32)
InChIKeyQQCFOJQZRRADMT-UHFFFAOYSA-N
XLogP6.01
TPSA117.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[(4-prop-1-en-2-ylfuran-2-yl)sulfonimidoyl]urea?
The IUPAC name of 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[(4-prop-1-en-2-ylfuran-2-yl)sulfonimidoyl]urea (CID 166124130) is 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[(4-prop-1-en-2-ylfuran-2-yl)sulfonimidoyl]urea.
What is the SMILES notation for 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[(4-prop-1-en-2-ylfuran-2-yl)sulfonimidoyl]urea?
The canonical SMILES for 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[(4-prop-1-en-2-ylfuran-2-yl)sulfonimidoyl]urea is [H]N=S(=O)(NC(=O)Nc1c(CC2CCC2)cc(F)cc1-c1ccnc(OC)c1)c1cc(C(=C)C)co1.
What is the InChIKey of 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[(4-prop-1-en-2-ylfuran-2-yl)sulfonimidoyl]urea?
The InChIKey is QQCFOJQZRRADMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c1-15(2)19-12-23(34-14-19)35(27,32)30-25(31)29-24-18(9-16-5-4-6-16)10-20(26)13-21(24)17-7-8-28-22(11-17)33-3/h7-8,10-14,16H,1,4-6,9H2,2-3H3,(H3,27,29,30,31,32).
What are the key properties of 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[(4-prop-1-en-2-ylfuran-2-yl)sulfonimidoyl]urea?
1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[(4-prop-1-en-2-ylfuran-2-yl)sulfonimidoyl]urea has a molecular weight of 498.58 g/mol, XLogP of 6.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-methoxy-4-pyridinyl)phenyl]-3-[(4-prop-1-en-2-ylfuran-2-yl)sulfonimidoyl]urea is sourced from PubChem (CID 166124130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).