2,2-difluoro-N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]spiro[2.5]octane-7-carboxamide

C22H23F2N3O2 — CID 166292398

IUPAC2,2-difluoro-N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]spiro[2.5]octane-7-carboxamide
SMILESO=C(Nc1ccncc1)c1ccc(CNC(=O)C2CCCC3(C2)CC3(F)F)cc1
InChIInChI=1S/C22H23F2N3O2/c23-22(24)14-21(22)9-1-2-17(12-21)19(28)26-13-15-3-5-16(6-4-15)20(29)27-18-7-10-25-11-8-18/h3-8,10-11,17H,1-2,9,12-14H2,(H,26,28)(H,25,27,29)
InChIKeyQXIYCQUWOIDLEB-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.17
Rot. Bonds5

About 2,2-difluoro-N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]spiro[2.5]octane-7-carboxamide

2,2-difluoro-N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]spiro[2.5]octane-7-carboxamide (PubChem CID 166292398) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is 2,2-difluoro-N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]spiro[2.5]octane-7-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]spiro[2.5]octane-7-carboxamide
PubChem CID166292398
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Name2,2-difluoro-N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]spiro[2.5]octane-7-carboxamide
SMILESO=C(Nc1ccncc1)c1ccc(CNC(=O)C2CCCC3(C2)CC3(F)F)cc1
InChIInChI=1S/C22H23F2N3O2/c23-22(24)14-21(22)9-1-2-17(12-21)19(28)26-13-15-3-5-16(6-4-15)20(29)27-18-7-10-25-11-8-18/h3-8,10-11,17H,1-2,9,12-14H2,(H,26,28)(H,25,27,29)
InChIKeyQXIYCQUWOIDLEB-UHFFFAOYSA-N
XLogP4.17
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119864785
4-[[(1-aminocyclopentanecarbonyl)amino]methyl]-N-pyridin-4-ylbenzamide
CID 119864752
N-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]piperidine-3-carboxamide;hydrochloride
CID 119311250
4-(acetamidomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]benzamide
CID 18140391
cobalt;N-pyridin-4-yl-4-[[[4-(pyridin-4-ylcarbamoyl)phenyl]methylamino]methyl]benzamide
CID 59994750
1-N-[(4-fluorophenyl)methyl]-4-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148415
4-[(cyclopentanecarbonylamino)methyl]-N-(4,5-dichloro-2-pyridinyl)benzamide
CID 75468061
N-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]pyridine-4-carboxamide
CID 71918325
4-ethyl-N-pyridin-4-ylbenzamide
CID 2712552
N-[[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]methyl]cyclopentanecarboxamide
CID 156825046
4-cyclopentyl-N-pyridin-4-ylbenzamide
CID 110464379
N-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]oxolane-3-carboxamide
CID 71918324

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]spiro[2.5]octane-7-carboxamide?
The IUPAC name of 2,2-difluoro-N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]spiro[2.5]octane-7-carboxamide (CID 166292398) is 2,2-difluoro-N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]spiro[2.5]octane-7-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]spiro[2.5]octane-7-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]spiro[2.5]octane-7-carboxamide is O=C(Nc1ccncc1)c1ccc(CNC(=O)C2CCCC3(C2)CC3(F)F)cc1.
What is the InChIKey of 2,2-difluoro-N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]spiro[2.5]octane-7-carboxamide?
The InChIKey is QXIYCQUWOIDLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c23-22(24)14-21(22)9-1-2-17(12-21)19(28)26-13-15-3-5-16(6-4-15)20(29)27-18-7-10-25-11-8-18/h3-8,10-11,17H,1-2,9,12-14H2,(H,26,28)(H,25,27,29).
What are the key properties of 2,2-difluoro-N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]spiro[2.5]octane-7-carboxamide?
2,2-difluoro-N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]spiro[2.5]octane-7-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]spiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 166292398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).