4-[[7-(3,4-difluoro-2-methoxyphenyl)bicyclo[4.2.0]octane-7-carbonyl]amino]pyridine-2-carboxamide

C22H23F2N3O3 — CID 176860283

IUPAC4-[[7-(3,4-difluoro-2-methoxyphenyl)bicyclo[4.2.0]octane-7-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1c(C2(C(=O)Nc3ccnc(C(N)=O)c3)CC3CCCCC32)ccc(F)c1F
InChIInChI=1S/C22H23F2N3O3/c1-30-19-15(6-7-16(23)18(19)24)22(11-12-4-2-3-5-14(12)22)21(29)27-13-8-9-26-17(10-13)20(25)28/h6-10,12,14H,2-5,11H2,1H3,(H2,25,28)(H,26,27,29)
InChIKeyRROIIGMEOWDGTE-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.55
Rot. Bonds5

About 4-[[7-(3,4-difluoro-2-methoxyphenyl)bicyclo[4.2.0]octane-7-carbonyl]amino]pyridine-2-carboxamide

4-[[7-(3,4-difluoro-2-methoxyphenyl)bicyclo[4.2.0]octane-7-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 176860283) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is 4-[[7-(3,4-difluoro-2-methoxyphenyl)bicyclo[4.2.0]octane-7-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[7-(3,4-difluoro-2-methoxyphenyl)bicyclo[4.2.0]octane-7-carbonyl]amino]pyridine-2-carboxamide
PubChem CID176860283
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name4-[[7-(3,4-difluoro-2-methoxyphenyl)bicyclo[4.2.0]octane-7-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1c(C2(C(=O)Nc3ccnc(C(N)=O)c3)CC3CCCCC32)ccc(F)c1F
InChIInChI=1S/C22H23F2N3O3/c1-30-19-15(6-7-16(23)18(19)24)22(11-12-4-2-3-5-14(12)22)21(29)27-13-8-9-26-17(10-13)20(25)28/h6-10,12,14H,2-5,11H2,1H3,(H2,25,28)(H,26,27,29)
InChIKeyRROIIGMEOWDGTE-UHFFFAOYSA-N
XLogP3.55
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(3,4-difluoro-2-methoxyphenyl)bicyclo[4.2.0]octane-7-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[7-(3,4-difluoro-2-methoxyphenyl)bicyclo[4.2.0]octane-7-carbonyl]amino]pyridine-2-carboxamide (CID 176860283) is 4-[[7-(3,4-difluoro-2-methoxyphenyl)bicyclo[4.2.0]octane-7-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[7-(3,4-difluoro-2-methoxyphenyl)bicyclo[4.2.0]octane-7-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[7-(3,4-difluoro-2-methoxyphenyl)bicyclo[4.2.0]octane-7-carbonyl]amino]pyridine-2-carboxamide is COc1c(C2(C(=O)Nc3ccnc(C(N)=O)c3)CC3CCCCC32)ccc(F)c1F.
What is the InChIKey of 4-[[7-(3,4-difluoro-2-methoxyphenyl)bicyclo[4.2.0]octane-7-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is RROIIGMEOWDGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-30-19-15(6-7-16(23)18(19)24)22(11-12-4-2-3-5-14(12)22)21(29)27-13-8-9-26-17(10-13)20(25)28/h6-10,12,14H,2-5,11H2,1H3,(H2,25,28)(H,26,27,29).
What are the key properties of 4-[[7-(3,4-difluoro-2-methoxyphenyl)bicyclo[4.2.0]octane-7-carbonyl]amino]pyridine-2-carboxamide?
4-[[7-(3,4-difluoro-2-methoxyphenyl)bicyclo[4.2.0]octane-7-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(3,4-difluoro-2-methoxyphenyl)bicyclo[4.2.0]octane-7-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 176860283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).