(3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C25H26F3N9O4 — CID 139330764

IUPAC(3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)O)C5)ncc4C(F)(F)F)nn(C4CCCCO4)c3n2)no1
InChIInChI=1S/C25H26F3N9O4/c1-13-30-21(35-41-13)17-8-7-15-19(34-37(22(15)32-17)18-6-2-3-10-40-18)20-16(25(26,27)28)11-29-23(33-20)31-14-5-4-9-36(12-14)24(38)39/h7-8,11,14,18H,2-6,9-10,12H2,1H3,(H,38,39)(H,29,31,33)/t14-,18?/m0/s1
InChIKeyJIBCWJYFZWIVEG-PIVQAISJSA-N
MW573.54 g/mol
LogP4.52
Rot. Bonds5

About (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

(3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 139330764) has the molecular formula C25H26F3N9O4 and a molecular weight of 573.54 g/mol. Its IUPAC name is (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID139330764
Molecular FormulaC25H26F3N9O4
Molecular Weight573.54 g/mol
Exact Mass573.21
IUPAC Name(3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)O)C5)ncc4C(F)(F)F)nn(C4CCCCO4)c3n2)no1
InChIInChI=1S/C25H26F3N9O4/c1-13-30-21(35-41-13)17-8-7-15-19(34-37(22(15)32-17)18-6-2-3-10-40-18)20-16(25(26,27)28)11-29-23(33-20)31-14-5-4-9-36(12-14)24(38)39/h7-8,11,14,18H,2-6,9-10,12H2,1H3,(H,38,39)(H,29,31,33)/t14-,18?/m0/s1
InChIKeyJIBCWJYFZWIVEG-PIVQAISJSA-N
XLogP4.52
TPSA157.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 139330764) is (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)O)C5)ncc4C(F)(F)F)nn(C4CCCCO4)c3n2)no1.
What is the InChIKey of (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is JIBCWJYFZWIVEG-PIVQAISJSA-N. The full InChI is InChI=1S/C25H26F3N9O4/c1-13-30-21(35-41-13)17-8-7-15-19(34-37(22(15)32-17)18-6-2-3-10-40-18)20-16(25(26,27)28)11-29-23(33-20)31-14-5-4-9-36(12-14)24(38)39/h7-8,11,14,18H,2-6,9-10,12H2,1H3,(H,38,39)(H,29,31,33)/t14-,18?/m0/s1.
What are the key properties of (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 573.54 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 139330764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).