(3S,5R,6S)-5-amino-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol

C31H37F2N3O8 — CID 169015114

IUPAC(3S,5R,6S)-5-amino-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCC(C)(O)c1ccc([C@@H](Cc2ccc(O[C@@H]3OC(CO)[C@@H](O)C(O)[C@H]3N)nc2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1
InChIInChI=1S/C31H37F2N3O8/c1-31(2,40)24-9-5-18(14-35-24)20(17-4-8-21(43-30(32)33)22(12-17)41-19-6-7-19)11-16-3-10-25(36-13-16)44-29-26(34)28(39)27(38)23(15-37)42-29/h3-5,8-10,12-14,19-20,23,26-30,37-40H,6-7,11,15,34H2,1-2H3/t20-,23?,26+,27+,28?,29-/m0/s1
InChIKeyHXTSZXVHGOIGFR-AJJGZFIUSA-N
MW617.65 g/mol
LogP2.37
Rot. Bonds12

About (3S,5R,6S)-5-amino-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol

(3S,5R,6S)-5-amino-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 169015114) has the molecular formula C31H37F2N3O8 and a molecular weight of 617.65 g/mol. Its IUPAC name is (3S,5R,6S)-5-amino-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3S,5R,6S)-5-amino-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID169015114
Molecular FormulaC31H37F2N3O8
Molecular Weight617.65 g/mol
Exact Mass617.25
IUPAC Name(3S,5R,6S)-5-amino-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCC(C)(O)c1ccc([C@@H](Cc2ccc(O[C@@H]3OC(CO)[C@@H](O)C(O)[C@H]3N)nc2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1
InChIInChI=1S/C31H37F2N3O8/c1-31(2,40)24-9-5-18(14-35-24)20(17-4-8-21(43-30(32)33)22(12-17)41-19-6-7-19)11-16-3-10-25(36-13-16)44-29-26(34)28(39)27(38)23(15-37)42-29/h3-5,8-10,12-14,19-20,23,26-30,37-40H,6-7,11,15,34H2,1-2H3/t20-,23?,26+,27+,28?,29-/m0/s1
InChIKeyHXTSZXVHGOIGFR-AJJGZFIUSA-N
XLogP2.37
TPSA169.64 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (3S,5R,6S)-5-amino-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-amino-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (3S,5R,6S)-5-amino-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol (CID 169015114) is (3S,5R,6S)-5-amino-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (3S,5R,6S)-5-amino-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (3S,5R,6S)-5-amino-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol is CC(C)(O)c1ccc([C@@H](Cc2ccc(O[C@@H]3OC(CO)[C@@H](O)C(O)[C@H]3N)nc2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1.
What is the InChIKey of (3S,5R,6S)-5-amino-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is HXTSZXVHGOIGFR-AJJGZFIUSA-N. The full InChI is InChI=1S/C31H37F2N3O8/c1-31(2,40)24-9-5-18(14-35-24)20(17-4-8-21(43-30(32)33)22(12-17)41-19-6-7-19)11-16-3-10-25(36-13-16)44-29-26(34)28(39)27(38)23(15-37)42-29/h3-5,8-10,12-14,19-20,23,26-30,37-40H,6-7,11,15,34H2,1-2H3/t20-,23?,26+,27+,28?,29-/m0/s1.
What are the key properties of (3S,5R,6S)-5-amino-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol?
(3S,5R,6S)-5-amino-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 617.65 g/mol, XLogP of 2.37, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-5-amino-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 169015114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).