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

C23H28FN5O4S — CID 67344067

IUPACtert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)C(F)C1
InChIInChI=1S/C23H28FN5O4S/c1-23(2,3)33-22(30)28-11-10-19(17(24)14-28)27-20-16-9-12-29(21(16)26-13-18(20)25)34(31,32)15-7-5-4-6-8-15/h4-9,12-13,17,19H,10-11,14,25H2,1-3H3,(H,26,27)
InChIKeyRHVIAEFVCGCNBQ-UHFFFAOYSA-N
MW489.57 g/mol
LogP3.61
Rot. Bonds4

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

tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 67344067) has the molecular formula C23H28FN5O4S and a molecular weight of 489.57 g/mol. Its IUPAC name is tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
PubChem CID67344067
Molecular FormulaC23H28FN5O4S
Molecular Weight489.57 g/mol
Exact Mass489.18
IUPAC Nametert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)C(F)C1
InChIInChI=1S/C23H28FN5O4S/c1-23(2,3)33-22(30)28-11-10-19(17(24)14-28)27-20-16-9-12-29(21(16)26-13-18(20)25)34(31,32)15-7-5-4-6-8-15/h4-9,12-13,17,19H,10-11,14,25H2,1-3H3,(H,26,27)
InChIKeyRHVIAEFVCGCNBQ-UHFFFAOYSA-N
XLogP3.61
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate (CID 67344067) is tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)C(F)C1.
What is the InChIKey of tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is RHVIAEFVCGCNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O4S/c1-23(2,3)33-22(30)28-11-10-19(17(24)14-28)27-20-16-9-12-29(21(16)26-13-18(20)25)34(31,32)15-7-5-4-6-8-15/h4-9,12-13,17,19H,10-11,14,25H2,1-3H3,(H,26,27).
What are the key properties of tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 67344067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).