1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxylic acid

C21H25F3N6O4 — CID 171558755

IUPAC1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@@H](O)C3)nc2)CC1
InChIInChI=1S/C21H25F3N6O4/c22-21(23,24)16-8-25-9-17(28-16)27-14-10-30(11-15(31)19(14)32)18-2-1-13(7-26-18)29-5-3-12(4-6-29)20(33)34/h1-2,7-9,12,14-15,19,31-32H,3-6,10-11H2,(H,27,28)(H,33,34)/t14-,15-,19+/m0/s1
InChIKeyOZITYZBNHIWXSS-YZVOILCLSA-N
MW482.46 g/mol
LogP1.21
Rot. Bonds5

About 1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxylic acid

1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 171558755) has the molecular formula C21H25F3N6O4 and a molecular weight of 482.46 g/mol. Its IUPAC name is 1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxylic acid
PubChem CID171558755
Molecular FormulaC21H25F3N6O4
Molecular Weight482.46 g/mol
Exact Mass482.19
IUPAC Name1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@@H](O)C3)nc2)CC1
InChIInChI=1S/C21H25F3N6O4/c22-21(23,24)16-8-25-9-17(28-16)27-14-10-30(11-15(31)19(14)32)18-2-1-13(7-26-18)29-5-3-12(4-6-29)20(33)34/h1-2,7-9,12,14-15,19,31-32H,3-6,10-11H2,(H,27,28)(H,33,34)/t14-,15-,19+/m0/s1
InChIKeyOZITYZBNHIWXSS-YZVOILCLSA-N
XLogP1.21
TPSA134.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

4-Pyridin-2-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746105
(4aS,8R,8aS)-N-pyridin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;tris(2,2,2-trifluoroacetic acid)
CID 127023792
3-(Piperazin-1-yl)-5-(pyridin-4-yl)pyrazin-2-amine trifluoroacetate
CID 67364786
3-Piperazin-1-yl-5-pyridin-4-ylpyrazin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 87769489
3-[[6-(3,3-Difluoro-4-methoxycarbonylpiperidin-1-yl)-3-pyridinyl]amino]propanoic acid
CID 168881886
1-[1-[5-(2,4-Dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3,3-difluoropiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid
CID 168882156
1-[3-Pyridin-4-yl-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974951
1-[3-[4-(2-Methoxyethylamino)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975186
N-cyclopentyl-1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]piperidine-4-carboxamide
CID 171556568
(3S,4R,5S)-1-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171556659
N-cyclopentyl-1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxamide
CID 171556711
1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3-pyridinyl]piperidine-4-carboxylic acid
CID 171556712

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxylic acid (CID 171558755) is 1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc(N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@@H](O)C3)nc2)CC1.
What is the InChIKey of 1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is OZITYZBNHIWXSS-YZVOILCLSA-N. The full InChI is InChI=1S/C21H25F3N6O4/c22-21(23,24)16-8-25-9-17(28-16)27-14-10-30(11-15(31)19(14)32)18-2-1-13(7-26-18)29-5-3-12(4-6-29)20(33)34/h1-2,7-9,12,14-15,19,31-32H,3-6,10-11H2,(H,27,28)(H,33,34)/t14-,15-,19+/m0/s1.
What are the key properties of 1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 482.46 g/mol, XLogP of 1.21, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 171558755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).