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

C23H28FN5O4S — CID 67344066

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

tert-butyl (3S,4S)-4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 67344066) has the molecular formula C23H28FN5O4S and a molecular weight of 489.57 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
• PubChem CID: 67344066
• Molecular Formula: C23H28FN5O4S
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.18
• IUPAC Name: tert-butyl (3S,4S)-4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)[C@@H](F)C1
• InChI: 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)/t17-,19-/m0/s1
• InChIKey: RHVIAEFVCGCNBQ-HKUYNNGSSA-N
• XLogP: 3.61
• TPSA: 119.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate (CID 67344066) is tert-butyl (3S,4S)-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 (3S,4S)-4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)[C@@H](F)C1.

What is the InChIKey of tert-butyl (3S,4S)-4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?

The InChIKey is RHVIAEFVCGCNBQ-HKUYNNGSSA-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)/t17-,19-/m0/s1.

What are the key properties of tert-butyl (3S,4S)-4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate?

tert-butyl (3S,4S)-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 (3S,4S)-4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 67344066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).