2-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid

C23H21F2N3O4 — CID 143068809

IUPAC2-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
SMILESO=C(O)c1ccccc1N(Cc1cccnc1)c1ccc(OC(F)F)c(OCC2CC2)n1
InChIInChI=1S/C23H21F2N3O4/c24-23(25)32-19-9-10-20(27-21(19)31-14-15-7-8-15)28(13-16-4-3-11-26-12-16)18-6-2-1-5-17(18)22(29)30/h1-6,9-12,15,23H,7-8,13-14H2,(H,29,30)
InChIKeyZVCJGVUIOBWFMF-UHFFFAOYSA-N
MW441.43 g/mol
LogP4.90
Rot. Bonds10

About 2-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid

2-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid (PubChem CID 143068809) has the molecular formula C23H21F2N3O4 and a molecular weight of 441.43 g/mol. Its IUPAC name is 2-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
PubChem CID143068809
Molecular FormulaC23H21F2N3O4
Molecular Weight441.43 g/mol
Exact Mass441.15
IUPAC Name2-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
SMILESO=C(O)c1ccccc1N(Cc1cccnc1)c1ccc(OC(F)F)c(OCC2CC2)n1
InChIInChI=1S/C23H21F2N3O4/c24-23(25)32-19-9-10-20(27-21(19)31-14-15-7-8-15)28(13-16-4-3-11-26-12-16)18-6-2-1-5-17(18)22(29)30/h1-6,9-12,15,23H,7-8,13-14H2,(H,29,30)
InChIKeyZVCJGVUIOBWFMF-UHFFFAOYSA-N
XLogP4.90
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 91024081
6-(cyclopropylmethoxy)-5-(difluoromethoxy)-N-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 11226128
3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
CID 11487528
4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 10158101
2-[2-chloro-5-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 143068802
tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 91200726
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
2-(cyclopropylmethoxy)-3-(difluoromethoxy)-6-iodopyridine
CID 87454075
3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68950967
1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone
CID 59179208
2-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline
CID 142170864
3-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid;4-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68523854

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid?
The IUPAC name of 2-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid (CID 143068809) is 2-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 2-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid?
The canonical SMILES for 2-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid is O=C(O)c1ccccc1N(Cc1cccnc1)c1ccc(OC(F)F)c(OCC2CC2)n1.
What is the InChIKey of 2-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid?
The InChIKey is ZVCJGVUIOBWFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O4/c24-23(25)32-19-9-10-20(27-21(19)31-14-15-7-8-15)28(13-16-4-3-11-26-12-16)18-6-2-1-5-17(18)22(29)30/h1-6,9-12,15,23H,7-8,13-14H2,(H,29,30).
What are the key properties of 2-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid?
2-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid has a molecular weight of 441.43 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 143068809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).