6-(3-aminopropanoylamino)-2-[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-[1,3]oxazolo[5,4-c]pyridine-4-carboxamide

C23H22F5N5O5 — CID 176860149

IUPAC6-(3-aminopropanoylamino)-2-[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-[1,3]oxazolo[5,4-c]pyridine-4-carboxamide
SMILESCOc1c([C@@H]2C[C@](C)(C(F)(F)F)O[C@H]2c2nc3cc(NC(=O)CCN)nc(C(N)=O)c3o2)ccc(F)c1F
InChIInChI=1S/C23H22F5N5O5/c1-22(23(26,27)28)8-10(9-3-4-11(24)15(25)17(9)36-2)18(38-22)21-31-12-7-13(32-14(34)5-6-29)33-16(20(30)35)19(12)37-21/h3-4,7,10,18H,5-6,8,29H2,1-2H3,(H2,30,35)(H,32,33,34)/t10-,18+,22+/m0/s1
InChIKeyIOIJIFQJJCMPET-GXEWBMFWSA-N
MW543.45 g/mol
LogP3.46
Rot. Bonds7

About 6-(3-aminopropanoylamino)-2-[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-[1,3]oxazolo[5,4-c]pyridine-4-carboxamide

6-(3-aminopropanoylamino)-2-[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-[1,3]oxazolo[5,4-c]pyridine-4-carboxamide (PubChem CID 176860149) has the molecular formula C23H22F5N5O5 and a molecular weight of 543.45 g/mol. Its IUPAC name is 6-(3-aminopropanoylamino)-2-[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-[1,3]oxazolo[5,4-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name6-(3-aminopropanoylamino)-2-[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-[1,3]oxazolo[5,4-c]pyridine-4-carboxamide
PubChem CID176860149
Molecular FormulaC23H22F5N5O5
Molecular Weight543.45 g/mol
Exact Mass543.15
IUPAC Name6-(3-aminopropanoylamino)-2-[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-[1,3]oxazolo[5,4-c]pyridine-4-carboxamide
SMILESCOc1c([C@@H]2C[C@](C)(C(F)(F)F)O[C@H]2c2nc3cc(NC(=O)CCN)nc(C(N)=O)c3o2)ccc(F)c1F
InChIInChI=1S/C23H22F5N5O5/c1-22(23(26,27)28)8-10(9-3-4-11(24)15(25)17(9)36-2)18(38-22)21-31-12-7-13(32-14(34)5-6-29)33-16(20(30)35)19(12)37-21/h3-4,7,10,18H,5-6,8,29H2,1-2H3,(H2,30,35)(H,32,33,34)/t10-,18+,22+/m0/s1
InChIKeyIOIJIFQJJCMPET-GXEWBMFWSA-N
XLogP3.46
TPSA155.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.45
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3-aminopropanoylamino)-4-formamidopyridine-2-carboxamide;(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane
CID 177218443
4-[[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(prop-2-enoylamino)pyridine-2-carboxamide
CID 176860431
6-(3-aminopropanoylamino)-4-[[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 177218153
(2R,5R)-N-[2-amino-6-(3-aminopropanoylamino)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 177218068
4-[3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
CID 156535720
(2R,3S,4S,5R)-N-[2-(3-aminopropanoylamino)-6-[(1R)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 177218080
6-(4-aminobutanoylamino)-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 177218116
(2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide
CID 170407893
6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169047170
4-[[(2S,3R)-3-(3-chloro-4-fluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 156545946
4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 166159688
(2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167212315

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropanoylamino)-2-[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-[1,3]oxazolo[5,4-c]pyridine-4-carboxamide?
The IUPAC name of 6-(3-aminopropanoylamino)-2-[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-[1,3]oxazolo[5,4-c]pyridine-4-carboxamide (CID 176860149) is 6-(3-aminopropanoylamino)-2-[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-[1,3]oxazolo[5,4-c]pyridine-4-carboxamide.
What is the SMILES notation for 6-(3-aminopropanoylamino)-2-[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-[1,3]oxazolo[5,4-c]pyridine-4-carboxamide?
The canonical SMILES for 6-(3-aminopropanoylamino)-2-[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-[1,3]oxazolo[5,4-c]pyridine-4-carboxamide is COc1c([C@@H]2C[C@](C)(C(F)(F)F)O[C@H]2c2nc3cc(NC(=O)CCN)nc(C(N)=O)c3o2)ccc(F)c1F.
What is the InChIKey of 6-(3-aminopropanoylamino)-2-[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-[1,3]oxazolo[5,4-c]pyridine-4-carboxamide?
The InChIKey is IOIJIFQJJCMPET-GXEWBMFWSA-N. The full InChI is InChI=1S/C23H22F5N5O5/c1-22(23(26,27)28)8-10(9-3-4-11(24)15(25)17(9)36-2)18(38-22)21-31-12-7-13(32-14(34)5-6-29)33-16(20(30)35)19(12)37-21/h3-4,7,10,18H,5-6,8,29H2,1-2H3,(H2,30,35)(H,32,33,34)/t10-,18+,22+/m0/s1.
What are the key properties of 6-(3-aminopropanoylamino)-2-[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-[1,3]oxazolo[5,4-c]pyridine-4-carboxamide?
6-(3-aminopropanoylamino)-2-[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-[1,3]oxazolo[5,4-c]pyridine-4-carboxamide has a molecular weight of 543.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropanoylamino)-2-[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-[1,3]oxazolo[5,4-c]pyridine-4-carboxamide is sourced from PubChem (CID 176860149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).