N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide

C22H26F3N5O4 — CID 167221957

IUPACN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccc2c(c1)CCCCN2
InChIInChI=1S/C22H26F3N5O4/c23-22(24,25)17-9-26-10-18(30-17)29-15-11-34-16(20(32)19(15)31)8-28-21(33)13-4-5-14-12(7-13)3-1-2-6-27-14/h4-5,7,9-10,15-16,19-20,27,31-32H,1-3,6,8,11H2,(H,28,33)(H,29,30)/t15-,16+,19+,20-/m0/s1
InChIKeyKYXJEHXNGWGWSQ-FIYPYCPBSA-N
MW481.48 g/mol
LogP1.57
Rot. Bonds5

About N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide (PubChem CID 167221957) has the molecular formula C22H26F3N5O4 and a molecular weight of 481.48 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide
PubChem CID167221957
Molecular FormulaC22H26F3N5O4
Molecular Weight481.48 g/mol
Exact Mass481.19
IUPAC NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccc2c(c1)CCCCN2
InChIInChI=1S/C22H26F3N5O4/c23-22(24,25)17-9-26-10-18(30-17)29-15-11-34-16(20(32)19(15)31)8-28-21(33)13-4-5-14-12(7-13)3-1-2-6-27-14/h4-5,7,9-10,15-16,19-20,27,31-32H,1-3,6,8,11H2,(H,28,33)(H,29,30)/t15-,16+,19+,20-/m0/s1
InChIKeyKYXJEHXNGWGWSQ-FIYPYCPBSA-N
XLogP1.57
TPSA128.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide?
The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide (CID 167221957) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide?
The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccc2c(c1)CCCCN2.
What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide?
The InChIKey is KYXJEHXNGWGWSQ-FIYPYCPBSA-N. The full InChI is InChI=1S/C22H26F3N5O4/c23-22(24,25)17-9-26-10-18(30-17)29-15-11-34-16(20(32)19(15)31)8-28-21(33)13-4-5-14-12(7-13)3-1-2-6-27-14/h4-5,7,9-10,15-16,19-20,27,31-32H,1-3,6,8,11H2,(H,28,33)(H,29,30)/t15-,16+,19+,20-/m0/s1.
What are the key properties of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide?
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide has a molecular weight of 481.48 g/mol, XLogP of 1.57, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide is sourced from PubChem (CID 167221957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).