tert-butyl 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

C26H27F2N5O5 — CID 126655353

IUPACtert-butyl 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3F)cc(-n3ccc(N4CCOCC4CO)n3)c2C1=O
InChIInChI=1S/C26H27F2N5O5/c1-26(2,3)38-25(36)32-12-19-23(24(32)35)20(11-18(29-19)22-16(27)5-4-6-17(22)28)33-8-7-21(30-33)31-9-10-37-14-15(31)13-34/h4-8,11,15,34H,9-10,12-14H2,1-3H3
InChIKeyNIVYQFHHKWQUNQ-UHFFFAOYSA-N
MW527.53 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 126655353) has the molecular formula C26H27F2N5O5 and a molecular weight of 527.53 g/mol. Its IUPAC name is tert-butyl 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID126655353
Molecular FormulaC26H27F2N5O5
Molecular Weight527.53 g/mol
Exact Mass527.20
IUPAC Nametert-butyl 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3F)cc(-n3ccc(N4CCOCC4CO)n3)c2C1=O
InChIInChI=1S/C26H27F2N5O5/c1-26(2,3)38-25(36)32-12-19-23(24(32)35)20(11-18(29-19)22-16(27)5-4-6-17(22)28)33-8-7-21(30-33)31-9-10-37-14-15(31)13-34/h4-8,11,15,34H,9-10,12-14H2,1-3H3
InChIKeyNIVYQFHHKWQUNQ-UHFFFAOYSA-N
XLogP3.30
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (CID 126655353) is tert-butyl 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3F)cc(-n3ccc(N4CCOCC4CO)n3)c2C1=O.
What is the InChIKey of tert-butyl 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is NIVYQFHHKWQUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O5/c1-26(2,3)38-25(36)32-12-19-23(24(32)35)20(11-18(29-19)22-16(27)5-4-6-17(22)28)33-8-7-21(30-33)31-9-10-37-14-15(31)13-34/h4-8,11,15,34H,9-10,12-14H2,1-3H3.
What are the key properties of tert-butyl 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 527.53 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126655353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).