6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-methyl-6-(trifluoromethyl)-1H-pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid

C27H39F3N8O5 — CID 177015301

IUPAC6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-methyl-6-(trifluoromethyl)-1H-pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid
SMILESCC1(N[C@H]2CO[C@H](CN3CCN(CC4CCN(c5ccc(C(=O)O)nn5)CC4)CC3)[C@H](O)[C@@H]2O)C=NC=C(C(F)(F)F)N1
InChIInChI=1S/C27H39F3N8O5/c1-26(16-31-12-21(33-26)27(28,29)30)32-19-15-43-20(24(40)23(19)39)14-37-10-8-36(9-11-37)13-17-4-6-38(7-5-17)22-3-2-18(25(41)42)34-35-22/h2-3,12,16-17,19-20,23-24,32-33,39-40H,4-11,13-15H2,1H3,(H,41,42)/t19-,20+,23+,24-,26?/m0/s1
InChIKeyLGAOBCAMRPBJRS-QUIYRSOTSA-N
MW612.65 g/mol
LogP-0.12
Rot. Bonds8

About 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-methyl-6-(trifluoromethyl)-1H-pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid

6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-methyl-6-(trifluoromethyl)-1H-pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 177015301) has the molecular formula C27H39F3N8O5 and a molecular weight of 612.65 g/mol. Its IUPAC name is 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-methyl-6-(trifluoromethyl)-1H-pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-methyl-6-(trifluoromethyl)-1H-pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid
PubChem CID177015301
Molecular FormulaC27H39F3N8O5
Molecular Weight612.65 g/mol
Exact Mass612.30
IUPAC Name6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-methyl-6-(trifluoromethyl)-1H-pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid
SMILESCC1(N[C@H]2CO[C@H](CN3CCN(CC4CCN(c5ccc(C(=O)O)nn5)CC4)CC3)[C@H](O)[C@@H]2O)C=NC=C(C(F)(F)F)N1
InChIInChI=1S/C27H39F3N8O5/c1-26(16-31-12-21(33-26)27(28,29)30)32-19-15-43-20(24(40)23(19)39)14-37-10-8-36(9-11-37)13-17-4-6-38(7-5-17)22-3-2-18(25(41)42)34-35-22/h2-3,12,16-17,19-20,23-24,32-33,39-40H,4-11,13-15H2,1H3,(H,41,42)/t19-,20+,23+,24-,26?/m0/s1
InChIKeyLGAOBCAMRPBJRS-QUIYRSOTSA-N
XLogP-0.12
TPSA158.91 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 5-0.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-methyl-6-(trifluoromethyl)-1H-pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid with MolForge

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Related Compounds

6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid
CID 171400025
6-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 171558005
propan-2-yl 6-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylate
CID 177015656
6-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine
CID 177015806

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-methyl-6-(trifluoromethyl)-1H-pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-methyl-6-(trifluoromethyl)-1H-pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid (CID 177015301) is 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-methyl-6-(trifluoromethyl)-1H-pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-methyl-6-(trifluoromethyl)-1H-pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-methyl-6-(trifluoromethyl)-1H-pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid is CC1(N[C@H]2CO[C@H](CN3CCN(CC4CCN(c5ccc(C(=O)O)nn5)CC4)CC3)[C@H](O)[C@@H]2O)C=NC=C(C(F)(F)F)N1.
What is the InChIKey of 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-methyl-6-(trifluoromethyl)-1H-pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is LGAOBCAMRPBJRS-QUIYRSOTSA-N. The full InChI is InChI=1S/C27H39F3N8O5/c1-26(16-31-12-21(33-26)27(28,29)30)32-19-15-43-20(24(40)23(19)39)14-37-10-8-36(9-11-37)13-17-4-6-38(7-5-17)22-3-2-18(25(41)42)34-35-22/h2-3,12,16-17,19-20,23-24,32-33,39-40H,4-11,13-15H2,1H3,(H,41,42)/t19-,20+,23+,24-,26?/m0/s1.
What are the key properties of 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-methyl-6-(trifluoromethyl)-1H-pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid?
6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-methyl-6-(trifluoromethyl)-1H-pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 612.65 g/mol, XLogP of -0.12, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-methyl-6-(trifluoromethyl)-1H-pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 177015301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).