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

C24H22F3N5O5 — CID 176953605

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]-6-phenylpyridine-3-carboxamide
SMILESO=C(NC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O)c1ccc(-c2ccccc2)nc1
InChIInChI=1S/C24H22F3N5O5/c25-24(26,27)16-9-28-10-17(31-16)32-18-19(33)20(34)23(12-36-22(18)37-23)11-30-21(35)14-6-7-15(29-8-14)13-4-2-1-3-5-13/h1-10,18-20,22,33-34H,11-12H2,(H,30,35)(H,31,32)/t18-,19-,20-,22+,23+/m1/s1
InChIKeyZOMHQXWKGAKWGQ-UJNULRONSA-N
MW517.46 g/mol
LogP1.62
Rot. Bonds6

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]-6-phenylpyridine-3-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]-6-phenylpyridine-3-carboxamide (PubChem CID 176953605) has the molecular formula C24H22F3N5O5 and a molecular weight of 517.46 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]-6-phenylpyridine-3-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]-6-phenylpyridine-3-carboxamide
PubChem CID176953605
Molecular FormulaC24H22F3N5O5
Molecular Weight517.46 g/mol
Exact Mass517.16
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]-6-phenylpyridine-3-carboxamide
SMILESO=C(NC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O)c1ccc(-c2ccccc2)nc1
InChIInChI=1S/C24H22F3N5O5/c25-24(26,27)16-9-28-10-17(31-16)32-18-19(33)20(34)23(12-36-22(18)37-23)11-30-21(35)14-6-7-15(29-8-14)13-4-2-1-3-5-13/h1-10,18-20,22,33-34H,11-12H2,(H,30,35)(H,31,32)/t18-,19-,20-,22+,23+/m1/s1
InChIKeyZOMHQXWKGAKWGQ-UJNULRONSA-N
XLogP1.62
TPSA138.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 51.62
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]-6-phenylpyridine-3-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]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide
CID 176953285
(1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 177015851
2-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]acetic acid
CID 171399934
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167408480
N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-phenylpyridine-3-carboxamide
CID 171556730
benzyl N-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]carbamate
CID 170982679
2-[(6-phenylpyridine-3-carbonyl)amino]ethylcarbamic acid
CID 135122283
(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
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridine-4-carboxamide
CID 171557636
9,9-difluoro-7-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]fluorene-2-carboxylic acid
CID 171558121
N-(6-phenylpyridazin-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 122143388
(2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556728

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]-6-phenylpyridine-3-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]-6-phenylpyridine-3-carboxamide (CID 176953605) 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]-6-phenylpyridine-3-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]-6-phenylpyridine-3-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]-6-phenylpyridine-3-carboxamide is O=C(NC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O)c1ccc(-c2ccccc2)nc1.
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]-6-phenylpyridine-3-carboxamide?
The InChIKey is ZOMHQXWKGAKWGQ-UJNULRONSA-N. The full InChI is InChI=1S/C24H22F3N5O5/c25-24(26,27)16-9-28-10-17(31-16)32-18-19(33)20(34)23(12-36-22(18)37-23)11-30-21(35)14-6-7-15(29-8-14)13-4-2-1-3-5-13/h1-10,18-20,22,33-34H,11-12H2,(H,30,35)(H,31,32)/t18-,19-,20-,22+,23+/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]-6-phenylpyridine-3-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]-6-phenylpyridine-3-carboxamide has a molecular weight of 517.46 g/mol, XLogP of 1.62, 6 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]-6-phenylpyridine-3-carboxamide is sourced from PubChem (CID 176953605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).