1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea

C25H28FN5O4S — CID 151104629

IUPAC1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C2CN(Cc3cccnc3)C2)ccn1
InChIInChI=1S/C25H28FN5O4S/c1-16(2)21-10-19(26)11-22(18-6-8-28-23(9-18)35-3)24(21)29-25(32)30-36(33,34)20-14-31(15-20)13-17-5-4-7-27-12-17/h4-12,16,20H,13-15H2,1-3H3,(H2,29,30,32)
InChIKeyMOVPVCIMKVEUPN-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.75
Rot. Bonds8

About 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea

1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea (PubChem CID 151104629) has the molecular formula C25H28FN5O4S and a molecular weight of 513.60 g/mol. Its IUPAC name is 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea
PubChem CID151104629
Molecular FormulaC25H28FN5O4S
Molecular Weight513.60 g/mol
Exact Mass513.18
IUPAC Name1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C2CN(Cc3cccnc3)C2)ccn1
InChIInChI=1S/C25H28FN5O4S/c1-16(2)21-10-19(26)11-22(18-6-8-28-23(9-18)35-3)24(21)29-25(32)30-36(33,34)20-14-31(15-20)13-17-5-4-7-27-12-17/h4-12,16,20H,13-15H2,1-3H3,(H2,29,30,32)
InChIKeyMOVPVCIMKVEUPN-UHFFFAOYSA-N
XLogP3.75
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea?
The IUPAC name of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea (CID 151104629) is 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea is COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C2CN(Cc3cccnc3)C2)ccn1.
What is the InChIKey of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea?
The InChIKey is MOVPVCIMKVEUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4S/c1-16(2)21-10-19(26)11-22(18-6-8-28-23(9-18)35-3)24(21)29-25(32)30-36(33,34)20-14-31(15-20)13-17-5-4-7-27-12-17/h4-12,16,20H,13-15H2,1-3H3,(H2,29,30,32).
What are the key properties of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea?
1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea has a molecular weight of 513.60 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea is sourced from PubChem (CID 151104629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).