tert-butyl (3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate

C22H26FN5O4S — CID 163210543

IUPACtert-butyl (3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)[C@H](Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H26FN5O4S/c1-22(2,3)32-21(29)27-12-16(23)18(13-27)26-19-15-9-10-28(20(15)25-11-17(19)24)33(30,31)14-7-5-4-6-8-14/h4-11,16,18H,12-13,24H2,1-3H3,(H,25,26)/t16?,18-/m1/s1
InChIKeyVJPBCGARYDADFW-UHUGOGIASA-N
MW475.55 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl (3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 163210543) has the molecular formula C22H26FN5O4S and a molecular weight of 475.55 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate
PubChem CID163210543
Molecular FormulaC22H26FN5O4S
Molecular Weight475.55 g/mol
Exact Mass475.17
IUPAC Nametert-butyl (3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)[C@H](Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H26FN5O4S/c1-22(2,3)32-21(29)27-12-16(23)18(13-27)26-19-15-9-10-28(20(15)25-11-17(19)24)33(30,31)14-7-5-4-6-8-14/h4-11,16,18H,12-13,24H2,1-3H3,(H,25,26)/t16?,18-/m1/s1
InChIKeyVJPBCGARYDADFW-UHUGOGIASA-N
XLogP3.22
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate (CID 163210543) is tert-butyl (3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)[C@H](Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is VJPBCGARYDADFW-UHUGOGIASA-N. The full InChI is InChI=1S/C22H26FN5O4S/c1-22(2,3)32-21(29)27-12-16(23)18(13-27)26-19-15-9-10-28(20(15)25-11-17(19)24)33(30,31)14-7-5-4-6-8-14/h4-11,16,18H,12-13,24H2,1-3H3,(H,25,26)/t16?,18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 163210543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).