methyl 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate

C28H24F2N2O7 — CID 121301406

IUPACmethyl 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc([C@H]2C[C@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(OC)cc3O2)nc1
InChIInChI=1S/C28H24F2N2O7/c1-35-17-5-6-18-20(13-23(37-22(18)12-17)19-7-3-15(14-31-19)25(33)36-2)32-26(34)27(9-10-27)16-4-8-21-24(11-16)39-28(29,30)38-21/h3-8,11-12,14,20,23H,9-10,13H2,1-2H3,(H,32,34)/t20-,23+/m0/s1
InChIKeyBMCXZRQKLPPTKF-NZQKXSOJSA-N
MW538.50 g/mol
LogP4.61
Rot. Bonds6

About methyl 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate

methyl 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate (PubChem CID 121301406) has the molecular formula C28H24F2N2O7 and a molecular weight of 538.50 g/mol. Its IUPAC name is methyl 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate
PubChem CID121301406
Molecular FormulaC28H24F2N2O7
Molecular Weight538.50 g/mol
Exact Mass538.16
IUPAC Namemethyl 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc([C@H]2C[C@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(OC)cc3O2)nc1
InChIInChI=1S/C28H24F2N2O7/c1-35-17-5-6-18-20(13-23(37-22(18)12-17)19-7-3-15(14-31-19)25(33)36-2)32-26(34)27(9-10-27)16-4-8-21-24(11-16)39-28(29,30)38-21/h3-8,11-12,14,20,23H,9-10,13H2,1-2H3,(H,32,34)/t20-,23+/m0/s1
InChIKeyBMCXZRQKLPPTKF-NZQKXSOJSA-N
XLogP4.61
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
CID 121301272
(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 121301389
methyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate
CID 140767000
(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,3-dihydroxypropan-2-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 121301145
(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,1-dihydroxythian-4-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 121301491
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S)-7-methoxy-2-(1,4-oxazepane-2-carbonyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 151175406
methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 140766861
methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 140767144
methyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate
CID 121302415
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R)-2-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 121301194
(7R)-2,2-difluoro-N-[(2S,4R)-7-methoxy-2-(6-oxo-1H-pyridazin-3-yl)-3,4-dihydro-2H-chromen-4-yl]-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide
CID 140766986
N-[(2R,4R)-2-[5-[(1S)-1,2-dihydroxyethyl]pyrazin-2-yl]-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide
CID 140767098

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate (CID 121301406) is methyl 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate is COC(=O)c1ccc([C@H]2C[C@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(OC)cc3O2)nc1.
What is the InChIKey of methyl 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate?
The InChIKey is BMCXZRQKLPPTKF-NZQKXSOJSA-N. The full InChI is InChI=1S/C28H24F2N2O7/c1-35-17-5-6-18-20(13-23(37-22(18)12-17)19-7-3-15(14-31-19)25(33)36-2)32-26(34)27(9-10-27)16-4-8-21-24(11-16)39-28(29,30)38-21/h3-8,11-12,14,20,23H,9-10,13H2,1-2H3,(H,32,34)/t20-,23+/m0/s1.
What are the key properties of methyl 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate?
methyl 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate has a molecular weight of 538.50 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 121301406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).