tert-butyl (6R)-3-[1,1-difluoro-2-(2-hydroxyethylamino)-2-oxoethyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C16H24F2N4O4 — CID 155731874

IUPACtert-butyl (6R)-3-[1,1-difluoro-2-(2-hydroxyethylamino)-2-oxoethyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC[C@@H]1Cc2[nH]nc(C(F)(F)C(=O)NCCO)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24F2N4O4/c1-9-7-11-10(8-22(9)14(25)26-15(2,3)4)12(21-20-11)16(17,18)13(24)19-5-6-23/h9,23H,5-8H2,1-4H3,(H,19,24)(H,20,21)/t9-/m1/s1
InChIKeyRIIJROKCPAJIRU-SECBINFHSA-N
MW374.39 g/mol
LogP1.29
Rot. Bonds4

About tert-butyl (6R)-3-[1,1-difluoro-2-(2-hydroxyethylamino)-2-oxoethyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl (6R)-3-[1,1-difluoro-2-(2-hydroxyethylamino)-2-oxoethyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 155731874) has the molecular formula C16H24F2N4O4 and a molecular weight of 374.39 g/mol. Its IUPAC name is tert-butyl (6R)-3-[1,1-difluoro-2-(2-hydroxyethylamino)-2-oxoethyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-3-[1,1-difluoro-2-(2-hydroxyethylamino)-2-oxoethyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID155731874
Molecular FormulaC16H24F2N4O4
Molecular Weight374.39 g/mol
Exact Mass374.18
IUPAC Nametert-butyl (6R)-3-[1,1-difluoro-2-(2-hydroxyethylamino)-2-oxoethyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC[C@@H]1Cc2[nH]nc(C(F)(F)C(=O)NCCO)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24F2N4O4/c1-9-7-11-10(8-22(9)14(25)26-15(2,3)4)12(21-20-11)16(17,18)13(24)19-5-6-23/h9,23H,5-8H2,1-4H3,(H,19,24)(H,20,21)/t9-/m1/s1
InChIKeyRIIJROKCPAJIRU-SECBINFHSA-N
XLogP1.29
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-3-[1,1-difluoro-2-(2-hydroxyethylamino)-2-oxoethyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (6R)-3-[1,1-difluoro-2-(2-hydroxyethylamino)-2-oxoethyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 155731874) is tert-butyl (6R)-3-[1,1-difluoro-2-(2-hydroxyethylamino)-2-oxoethyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (6R)-3-[1,1-difluoro-2-(2-hydroxyethylamino)-2-oxoethyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (6R)-3-[1,1-difluoro-2-(2-hydroxyethylamino)-2-oxoethyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is C[C@@H]1Cc2[nH]nc(C(F)(F)C(=O)NCCO)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6R)-3-[1,1-difluoro-2-(2-hydroxyethylamino)-2-oxoethyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is RIIJROKCPAJIRU-SECBINFHSA-N. The full InChI is InChI=1S/C16H24F2N4O4/c1-9-7-11-10(8-22(9)14(25)26-15(2,3)4)12(21-20-11)16(17,18)13(24)19-5-6-23/h9,23H,5-8H2,1-4H3,(H,19,24)(H,20,21)/t9-/m1/s1.
What are the key properties of tert-butyl (6R)-3-[1,1-difluoro-2-(2-hydroxyethylamino)-2-oxoethyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl (6R)-3-[1,1-difluoro-2-(2-hydroxyethylamino)-2-oxoethyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-3-[1,1-difluoro-2-(2-hydroxyethylamino)-2-oxoethyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 155731874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).