(3R)-2-tert-butyl-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylic acid

C22H27F2N7O3 — CID 87098877

IUPAC(3R)-2-tert-butyl-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](Nc2cncc(-c3cnn4cc(OCC(F)F)ncc34)n2)CCCN1C(=O)O
InChIInChI=1S/C22H27F2N7O3/c1-22(2,3)20-14(5-4-6-30(20)21(32)33)28-18-10-25-8-15(29-18)13-7-27-31-11-19(26-9-16(13)31)34-12-17(23)24/h7-11,14,17,20H,4-6,12H2,1-3H3,(H,28,29)(H,32,33)/t14-,20?/m1/s1
InChIKeyBTRJCGNBOJPERL-QMRFKDRMSA-N
MW475.50 g/mol
LogP3.80
Rot. Bonds6

About (3R)-2-tert-butyl-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylic acid

(3R)-2-tert-butyl-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 87098877) has the molecular formula C22H27F2N7O3 and a molecular weight of 475.50 g/mol. Its IUPAC name is (3R)-2-tert-butyl-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-tert-butyl-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID87098877
Molecular FormulaC22H27F2N7O3
Molecular Weight475.50 g/mol
Exact Mass475.21
IUPAC Name(3R)-2-tert-butyl-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](Nc2cncc(-c3cnn4cc(OCC(F)F)ncc34)n2)CCCN1C(=O)O
InChIInChI=1S/C22H27F2N7O3/c1-22(2,3)20-14(5-4-6-30(20)21(32)33)28-18-10-25-8-15(29-18)13-7-27-31-11-19(26-9-16(13)31)34-12-17(23)24/h7-11,14,17,20H,4-6,12H2,1-3H3,(H,28,29)(H,32,33)/t14-,20?/m1/s1
InChIKeyBTRJCGNBOJPERL-QMRFKDRMSA-N
XLogP3.80
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-2-tert-butyl-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-tert-butyl-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-2-tert-butyl-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylic acid (CID 87098877) is (3R)-2-tert-butyl-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-2-tert-butyl-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-2-tert-butyl-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylic acid is CC(C)(C)C1[C@H](Nc2cncc(-c3cnn4cc(OCC(F)F)ncc34)n2)CCCN1C(=O)O.
What is the InChIKey of (3R)-2-tert-butyl-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is BTRJCGNBOJPERL-QMRFKDRMSA-N. The full InChI is InChI=1S/C22H27F2N7O3/c1-22(2,3)20-14(5-4-6-30(20)21(32)33)28-18-10-25-8-15(29-18)13-7-27-31-11-19(26-9-16(13)31)34-12-17(23)24/h7-11,14,17,20H,4-6,12H2,1-3H3,(H,28,29)(H,32,33)/t14-,20?/m1/s1.
What are the key properties of (3R)-2-tert-butyl-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylic acid?
(3R)-2-tert-butyl-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 475.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-tert-butyl-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 87098877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).