tert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate

C27H29F2N3O4 — CID 91024081

IUPACtert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OCC3CC3)n2)c1
InChIInChI=1S/C27H29F2N3O4/c1-27(2,3)36-25(33)20-7-4-8-21(14-20)32(16-19-6-5-13-30-15-19)23-12-11-22(35-26(28)29)24(31-23)34-17-18-9-10-18/h4-8,11-15,18,26H,9-10,16-17H2,1-3H3
InChIKeyYGBLPXOVCTZAMC-UHFFFAOYSA-N
MW497.54 g/mol
LogP6.16
Rot. Bonds10

About tert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate

tert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate (PubChem CID 91024081) has the molecular formula C27H29F2N3O4 and a molecular weight of 497.54 g/mol. Its IUPAC name is tert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
PubChem CID91024081
Molecular FormulaC27H29F2N3O4
Molecular Weight497.54 g/mol
Exact Mass497.21
IUPAC Nametert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OCC3CC3)n2)c1
InChIInChI=1S/C27H29F2N3O4/c1-27(2,3)36-25(33)20-7-4-8-21(14-20)32(16-19-6-5-13-30-15-19)23-12-11-22(35-26(28)29)24(31-23)34-17-18-9-10-18/h4-8,11-15,18,26H,9-10,16-17H2,1-3H3
InChIKeyYGBLPXOVCTZAMC-UHFFFAOYSA-N
XLogP6.16
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate with MolForge

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Related Compounds

tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 91200726
tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 90710548
3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
CID 11487528
2-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
CID 143068809
tert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate
CID 68522385
6-(cyclopropylmethoxy)-5-(difluoromethoxy)-N-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 11226128
[(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 68572631
tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 10457620
tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91096084
1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone
CID 162260289
3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68950967
tert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate
CID 68925224

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate?
The IUPAC name of tert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate (CID 91024081) is tert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate.
What is the SMILES notation for tert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate?
The canonical SMILES for tert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate is CC(C)(C)OC(=O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OCC3CC3)n2)c1.
What is the InChIKey of tert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate?
The InChIKey is YGBLPXOVCTZAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O4/c1-27(2,3)36-25(33)20-7-4-8-21(14-20)32(16-19-6-5-13-30-15-19)23-12-11-22(35-26(28)29)24(31-23)34-17-18-9-10-18/h4-8,11-15,18,26H,9-10,16-17H2,1-3H3.
What are the key properties of tert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate?
tert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate has a molecular weight of 497.54 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate is sourced from PubChem (CID 91024081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).