(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

C25H26F2N2O8 — CID 121301145

IUPAC(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
SMILESCOc1ccc2c(c1)O[C@@H](C(=O)NC(CO)CO)C[C@@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C25H26F2N2O8/c1-34-15-3-4-16-17(10-21(35-19(16)9-15)22(32)28-14(11-30)12-31)29-23(33)24(6-7-24)13-2-5-18-20(8-13)37-25(26,27)36-18/h2-5,8-9,14,17,21,30-31H,6-7,10-12H2,1H3,(H,28,32)(H,29,33)/t17-,21+/m0/s1
InChIKeyGJMIGFMXSNUGBH-LAUBAEHRSA-N
MW520.49 g/mol
LogP1.53
Rot. Bonds8

About (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

(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 (PubChem CID 121301145) has the molecular formula C25H26F2N2O8 and a molecular weight of 520.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121301145
Molecular FormulaC25H26F2N2O8
Molecular Weight520.49 g/mol
Exact Mass520.17
IUPAC Name(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
SMILESCOc1ccc2c(c1)O[C@@H](C(=O)NC(CO)CO)C[C@@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C25H26F2N2O8/c1-34-15-3-4-16-17(10-21(35-19(16)9-15)22(32)28-14(11-30)12-31)29-23(33)24(6-7-24)13-2-5-18-20(8-13)37-25(26,27)36-18/h2-5,8-9,14,17,21,30-31H,6-7,10-12H2,1H3,(H,28,32)(H,29,33)/t17-,21+/m0/s1
InChIKeyGJMIGFMXSNUGBH-LAUBAEHRSA-N
XLogP1.53
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
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
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
3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid
CID 121301131
3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid
CID 121301020
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
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 121301097
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-methoxyphenyl)-3-methylphenyl]ethanone
CID 123575626
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)O[C@@H](C(=O)NC(CO)CO)C[C@@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of (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?
The InChIKey is GJMIGFMXSNUGBH-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H26F2N2O8/c1-34-15-3-4-16-17(10-21(35-19(16)9-15)22(32)28-14(11-30)12-31)29-23(33)24(6-7-24)13-2-5-18-20(8-13)37-25(26,27)36-18/h2-5,8-9,14,17,21,30-31H,6-7,10-12H2,1H3,(H,28,32)(H,29,33)/t17-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 520.49 g/mol, XLogP of 1.53, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121301145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).