tert-butyl (6S)-3-[4-[(5-fluoropyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C20H26FN7O3 — CID 122420007

IUPACtert-butyl (6S)-3-[4-[(5-fluoropyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(N3CC(Nc4ncncc4F)CC3=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26FN7O3/c1-12-8-28-16(10-26(12)19(30)31-20(2,3)4)15(7-24-28)27-9-13(5-17(27)29)25-18-14(21)6-22-11-23-18/h6-7,11-13H,5,8-10H2,1-4H3,(H,22,23,25)/t12-,13?/m0/s1
InChIKeyMJVLLQFEWAEKPH-UEWDXFNNSA-N
MW431.47 g/mol
LogP2.17
Rot. Bonds3

About tert-butyl (6S)-3-[4-[(5-fluoropyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl (6S)-3-[4-[(5-fluoropyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 122420007) has the molecular formula C20H26FN7O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is tert-butyl (6S)-3-[4-[(5-fluoropyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-3-[4-[(5-fluoropyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID122420007
Molecular FormulaC20H26FN7O3
Molecular Weight431.47 g/mol
Exact Mass431.21
IUPAC Nametert-butyl (6S)-3-[4-[(5-fluoropyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(N3CC(Nc4ncncc4F)CC3=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26FN7O3/c1-12-8-28-16(10-26(12)19(30)31-20(2,3)4)15(7-24-28)27-9-13(5-17(27)29)25-18-14(21)6-22-11-23-18/h6-7,11-13H,5,8-10H2,1-4H3,(H,22,23,25)/t12-,13?/m0/s1
InChIKeyMJVLLQFEWAEKPH-UEWDXFNNSA-N
XLogP2.17
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-[4-[(5-fluoropyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (6S)-3-[4-[(5-fluoropyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 122420007) is tert-butyl (6S)-3-[4-[(5-fluoropyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-3-[4-[(5-fluoropyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-3-[4-[(5-fluoropyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@H]1Cn2ncc(N3CC(Nc4ncncc4F)CC3=O)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-3-[4-[(5-fluoropyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is MJVLLQFEWAEKPH-UEWDXFNNSA-N. The full InChI is InChI=1S/C20H26FN7O3/c1-12-8-28-16(10-26(12)19(30)31-20(2,3)4)15(7-24-28)27-9-13(5-17(27)29)25-18-14(21)6-22-11-23-18/h6-7,11-13H,5,8-10H2,1-4H3,(H,22,23,25)/t12-,13?/m0/s1.
What are the key properties of tert-butyl (6S)-3-[4-[(5-fluoropyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6S)-3-[4-[(5-fluoropyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 431.47 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-3-[4-[(5-fluoropyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 122420007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).