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]quinoline-3-carboxamide

C22H20F3N5O5 — CID 176953327

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]quinoline-3-carboxamide
SMILESO=C(NC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O)c1cnc2ccccc2c1
InChIInChI=1S/C22H20F3N5O5/c23-22(24,25)14-7-26-8-15(29-14)30-16-17(31)18(32)21(10-34-20(16)35-21)9-28-19(33)12-5-11-3-1-2-4-13(11)27-6-12/h1-8,16-18,20,31-32H,9-10H2,(H,28,33)(H,29,30)/t16-,17-,18-,20+,21+/m1/s1
InChIKeyWMRMLUSWRQLDLQ-QEUPLWARSA-N
MW491.43 g/mol
LogP1.10
Rot. Bonds5

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]quinoline-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]quinoline-3-carboxamide (PubChem CID 176953327) has the molecular formula C22H20F3N5O5 and a molecular weight of 491.43 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]quinoline-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]quinoline-3-carboxamide
PubChem CID176953327
Molecular FormulaC22H20F3N5O5
Molecular Weight491.43 g/mol
Exact Mass491.14
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]quinoline-3-carboxamide
SMILESO=C(NC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O)c1cnc2ccccc2c1
InChIInChI=1S/C22H20F3N5O5/c23-22(24,25)14-7-26-8-15(29-14)30-16-17(31)18(32)21(10-34-20(16)35-21)9-28-19(33)12-5-11-3-1-2-4-13(11)27-6-12/h1-8,16-18,20,31-32H,9-10H2,(H,28,33)(H,29,30)/t16-,17-,18-,20+,21+/m1/s1
InChIKeyWMRMLUSWRQLDLQ-QEUPLWARSA-N
XLogP1.10
TPSA138.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 51.10
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]quinoline-3-carboxamide with MolForge

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Related Compounds

N-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 167221339
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 167221955
N-[[(2R,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 171399935
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(4-methylphenyl)pyridine-3-carboxamide
CID 171400081
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-[4-(methylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 171400142
N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-phenylpyridine-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556729
N-[(3,4-dihydroxyoxan-2-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556786
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinazoline-6-carboxamide
CID 171556979
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]quinoline-3-carboxamide
CID 171557350
N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]quinoline-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557468
N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-6-carboxamide
CID 171557729
N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]quinazoline-6-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171558033

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]quinoline-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]quinoline-3-carboxamide (CID 176953327) 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]quinoline-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]quinoline-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]quinoline-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)c1cnc2ccccc2c1.
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]quinoline-3-carboxamide?
The InChIKey is WMRMLUSWRQLDLQ-QEUPLWARSA-N. The full InChI is InChI=1S/C22H20F3N5O5/c23-22(24,25)14-7-26-8-15(29-14)30-16-17(31)18(32)21(10-34-20(16)35-21)9-28-19(33)12-5-11-3-1-2-4-13(11)27-6-12/h1-8,16-18,20,31-32H,9-10H2,(H,28,33)(H,29,30)/t16-,17-,18-,20+,21+/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]quinoline-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]quinoline-3-carboxamide has a molecular weight of 491.43 g/mol, XLogP of 1.10, 5 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]quinoline-3-carboxamide is sourced from PubChem (CID 176953327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).