N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide

C28H30F3N5O5 — CID 176953285

IUPACN-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide
SMILESCC(C)Cc1ccc(-c2ccc(C(=O)NC[C@@]34CO[C@@H](O3)[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]4O)nc2)cc1
InChIInChI=1S/C28H30F3N5O5/c1-15(2)9-16-3-5-17(6-4-16)18-7-8-19(33-10-18)25(39)34-13-27-14-40-26(41-27)22(23(37)24(27)38)36-21-12-32-11-20(35-21)28(29,30)31/h3-8,10-12,15,22-24,26,37-38H,9,13-14H2,1-2H3,(H,34,39)(H,35,36)/t22-,23-,24-,26+,27+/m1/s1
InChIKeyRAWSWGPZBVYRPA-MMDQJTGWSA-N
MW573.57 g/mol
LogP2.81
Rot. Bonds8

About N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide

N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide (PubChem CID 176953285) has the molecular formula C28H30F3N5O5 and a molecular weight of 573.57 g/mol. Its IUPAC name is N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide
PubChem CID176953285
Molecular FormulaC28H30F3N5O5
Molecular Weight573.57 g/mol
Exact Mass573.22
IUPAC NameN-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide
SMILESCC(C)Cc1ccc(-c2ccc(C(=O)NC[C@@]34CO[C@@H](O3)[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]4O)nc2)cc1
InChIInChI=1S/C28H30F3N5O5/c1-15(2)9-16-3-5-17(6-4-16)18-7-8-19(33-10-18)25(39)34-13-27-14-40-26(41-27)22(23(37)24(27)38)36-21-12-32-11-20(35-21)28(29,30)31/h3-8,10-12,15,22-24,26,37-38H,9,13-14H2,1-2H3,(H,34,39)(H,35,36)/t22-,23-,24-,26+,27+/m1/s1
InChIKeyRAWSWGPZBVYRPA-MMDQJTGWSA-N
XLogP2.81
TPSA138.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.57
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide with MolForge

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Related Compounds

N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 176953605
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(2-methylpropyl)quinazoline-2-carboxamide
CID 177015583
(1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176953603
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide
CID 171556936
(3S,4R,5R,6S)-6-(5-propan-2-ylpyrimidin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558002
(2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556728
(1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclopentylmethyl)cyclopentyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221915
(2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167447905
N-[(2R,3R,4R)-2,3-dihydroxy-1-(propan-2-yloxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 167420748
N-[3-[(8R,13S,14S,17R)-3,17-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propyl]-6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide
CID 177015736
(3R,4R,5S)-2-propyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171771253
(2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556914

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide (CID 176953285) is N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide is CC(C)Cc1ccc(-c2ccc(C(=O)NC[C@@]34CO[C@@H](O3)[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]4O)nc2)cc1.
What is the InChIKey of N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide?
The InChIKey is RAWSWGPZBVYRPA-MMDQJTGWSA-N. The full InChI is InChI=1S/C28H30F3N5O5/c1-15(2)9-16-3-5-17(6-4-16)18-7-8-19(33-10-18)25(39)34-13-27-14-40-26(41-27)22(23(37)24(27)38)36-21-12-32-11-20(35-21)28(29,30)31/h3-8,10-12,15,22-24,26,37-38H,9,13-14H2,1-2H3,(H,34,39)(H,35,36)/t22-,23-,24-,26+,27+/m1/s1.
What are the key properties of N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide?
N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide has a molecular weight of 573.57 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 176953285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).