(3R)-2-tert-butyl-3-[(5-fluoro-6-methoxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid

C22H27FN6O3 — CID 155070240

IUPAC(3R)-2-tert-butyl-3-[(5-fluoro-6-methoxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid
SMILESCOc1nc(-c2cnn3ccccc23)nc(N[C@@H]2CCCN(C(=O)O)C2C(C)(C)C)c1F
InChIInChI=1S/C22H27FN6O3/c1-22(2,3)17-14(8-7-10-28(17)21(30)31)25-19-16(23)20(32-4)27-18(26-19)13-12-24-29-11-6-5-9-15(13)29/h5-6,9,11-12,14,17H,7-8,10H2,1-4H3,(H,30,31)(H,25,26,27)/t14-,17?/m1/s1
InChIKeyWXCIEEQYZUNQNB-XPCCGILXSA-N
MW442.50 g/mol
LogP3.91
Rot. Bonds4

About (3R)-2-tert-butyl-3-[(5-fluoro-6-methoxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid

(3R)-2-tert-butyl-3-[(5-fluoro-6-methoxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid (PubChem CID 155070240) has the molecular formula C22H27FN6O3 and a molecular weight of 442.50 g/mol. Its IUPAC name is (3R)-2-tert-butyl-3-[(5-fluoro-6-methoxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-tert-butyl-3-[(5-fluoro-6-methoxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid
PubChem CID155070240
Molecular FormulaC22H27FN6O3
Molecular Weight442.50 g/mol
Exact Mass442.21
IUPAC Name(3R)-2-tert-butyl-3-[(5-fluoro-6-methoxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid
SMILESCOc1nc(-c2cnn3ccccc23)nc(N[C@@H]2CCCN(C(=O)O)C2C(C)(C)C)c1F
InChIInChI=1S/C22H27FN6O3/c1-22(2,3)17-14(8-7-10-28(17)21(30)31)25-19-16(23)20(32-4)27-18(26-19)13-12-24-29-11-6-5-9-15(13)29/h5-6,9,11-12,14,17H,7-8,10H2,1-4H3,(H,30,31)(H,25,26,27)/t14-,17?/m1/s1
InChIKeyWXCIEEQYZUNQNB-XPCCGILXSA-N
XLogP3.91
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-2-tert-butyl-3-[(5-fluoro-6-methoxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

US10759793, Example 42
CID 124125653
US10759793, Example 41
CID 124125673
US10759793, Example 15
CID 124125681
US10759793, Example 25
CID 124125689
US10759793, Example 14
CID 124125716
US10759793, Example 45
CID 124125787
US10759793, Example 24
CID 124125804
US10759793, Example 9
CID 124125825
US10759793, Example 40
CID 124125840
US10759793, Example 39
CID 124125844
US10759793, Example 13
CID 124125846
US10759793, Example 16
CID 124125862

Frequently Asked Questions

What is the IUPAC name of (3R)-2-tert-butyl-3-[(5-fluoro-6-methoxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-2-tert-butyl-3-[(5-fluoro-6-methoxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid (CID 155070240) is (3R)-2-tert-butyl-3-[(5-fluoro-6-methoxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-2-tert-butyl-3-[(5-fluoro-6-methoxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-2-tert-butyl-3-[(5-fluoro-6-methoxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid is COc1nc(-c2cnn3ccccc23)nc(N[C@@H]2CCCN(C(=O)O)C2C(C)(C)C)c1F.
What is the InChIKey of (3R)-2-tert-butyl-3-[(5-fluoro-6-methoxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid?
The InChIKey is WXCIEEQYZUNQNB-XPCCGILXSA-N. The full InChI is InChI=1S/C22H27FN6O3/c1-22(2,3)17-14(8-7-10-28(17)21(30)31)25-19-16(23)20(32-4)27-18(26-19)13-12-24-29-11-6-5-9-15(13)29/h5-6,9,11-12,14,17H,7-8,10H2,1-4H3,(H,30,31)(H,25,26,27)/t14-,17?/m1/s1.
What are the key properties of (3R)-2-tert-butyl-3-[(5-fluoro-6-methoxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid?
(3R)-2-tert-butyl-3-[(5-fluoro-6-methoxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid has a molecular weight of 442.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-tert-butyl-3-[(5-fluoro-6-methoxy-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 155070240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).