3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[5-(difluoromethyl)-6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-methylurea

C20H21F2N5O4 — CID 122573600

IUPAC3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[5-(difluoromethyl)-6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-methylurea
SMILESCC(C)Oc1cc(NC(=O)N(C)c2ccc(C(F)F)c(C3OCCO3)n2)ncc1C#N
InChIInChI=1S/C20H21F2N5O4/c1-11(2)31-14-8-15(24-10-12(14)9-23)25-20(28)27(3)16-5-4-13(18(21)22)17(26-16)19-29-6-7-30-19/h4-5,8,10-11,18-19H,6-7H2,1-3H3,(H,24,25,28)
InChIKeyWPSVYRHFHOEEJM-UHFFFAOYSA-N
MW433.42 g/mol
LogP3.79
Rot. Bonds6

About 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[5-(difluoromethyl)-6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-methylurea

3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[5-(difluoromethyl)-6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-methylurea (PubChem CID 122573600) has the molecular formula C20H21F2N5O4 and a molecular weight of 433.42 g/mol. Its IUPAC name is 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[5-(difluoromethyl)-6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-methylurea.

Molecular Properties

Compound Name3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[5-(difluoromethyl)-6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-methylurea
PubChem CID122573600
Molecular FormulaC20H21F2N5O4
Molecular Weight433.42 g/mol
Exact Mass433.16
IUPAC Name3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[5-(difluoromethyl)-6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-methylurea
SMILESCC(C)Oc1cc(NC(=O)N(C)c2ccc(C(F)F)c(C3OCCO3)n2)ncc1C#N
InChIInChI=1S/C20H21F2N5O4/c1-11(2)31-14-8-15(24-10-12(14)9-23)25-20(28)27(3)16-5-4-13(18(21)22)17(26-16)19-29-6-7-30-19/h4-5,8,10-11,18-19H,6-7H2,1-3H3,(H,24,25,28)
InChIKeyWPSVYRHFHOEEJM-UHFFFAOYSA-N
XLogP3.79
TPSA109.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[5-(difluoromethyl)-6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-methylurea?
The IUPAC name of 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[5-(difluoromethyl)-6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-methylurea (CID 122573600) is 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[5-(difluoromethyl)-6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-methylurea.
What is the SMILES notation for 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[5-(difluoromethyl)-6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-methylurea?
The canonical SMILES for 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[5-(difluoromethyl)-6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-methylurea is CC(C)Oc1cc(NC(=O)N(C)c2ccc(C(F)F)c(C3OCCO3)n2)ncc1C#N.
What is the InChIKey of 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[5-(difluoromethyl)-6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-methylurea?
The InChIKey is WPSVYRHFHOEEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O4/c1-11(2)31-14-8-15(24-10-12(14)9-23)25-20(28)27(3)16-5-4-13(18(21)22)17(26-16)19-29-6-7-30-19/h4-5,8,10-11,18-19H,6-7H2,1-3H3,(H,24,25,28).
What are the key properties of 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[5-(difluoromethyl)-6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-methylurea?
3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[5-(difluoromethyl)-6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-methylurea has a molecular weight of 433.42 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[5-(difluoromethyl)-6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 122573600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).