tert-butyl-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid

C30H33FN8O3 — CID 71285365

IUPACtert-butyl-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid
SMILESCC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N3CCC(N(C(=O)O)C(C)(C)C)C3)c21
InChIInChI=1S/C30H33FN8O3/c1-29(2,3)39(28(41)42)18-12-14-37(16-18)26-21-23(35-27(40)30(21,4)5)33-24(34-26)22-19-10-8-13-32-25(19)38(36-22)15-17-9-6-7-11-20(17)31/h6-11,13,18H,12,14-16H2,1-5H3,(H,41,42)(H,33,34,35,40)
InChIKeyKAMLFJAXAJUQIF-UHFFFAOYSA-N
MW572.65 g/mol
LogP4.66
Rot. Bonds5

About tert-butyl-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid

tert-butyl-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 71285365) has the molecular formula C30H33FN8O3 and a molecular weight of 572.65 g/mol. Its IUPAC name is tert-butyl-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid
PubChem CID71285365
Molecular FormulaC30H33FN8O3
Molecular Weight572.65 g/mol
Exact Mass572.27
IUPAC Nametert-butyl-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid
SMILESCC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N3CCC(N(C(=O)O)C(C)(C)C)C3)c21
InChIInChI=1S/C30H33FN8O3/c1-29(2,3)39(28(41)42)18-12-14-37(16-18)26-21-23(35-27(40)30(21,4)5)33-24(34-26)22-19-10-8-13-32-25(19)38(36-22)15-17-9-6-7-11-20(17)31/h6-11,13,18H,12,14-16H2,1-5H3,(H,41,42)(H,33,34,35,40)
InChIKeyKAMLFJAXAJUQIF-UHFFFAOYSA-N
XLogP4.66
TPSA129.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid (CID 71285365) is tert-butyl-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid is CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N3CCC(N(C(=O)O)C(C)(C)C)C3)c21.
What is the InChIKey of tert-butyl-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is KAMLFJAXAJUQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O3/c1-29(2,3)39(28(41)42)18-12-14-37(16-18)26-21-23(35-27(40)30(21,4)5)33-24(34-26)22-19-10-8-13-32-25(19)38(36-22)15-17-9-6-7-11-20(17)31/h6-11,13,18H,12,14-16H2,1-5H3,(H,41,42)(H,33,34,35,40).
What are the key properties of tert-butyl-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid?
tert-butyl-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 572.65 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 71285365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).