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

C23H28FN5O4S — CID 67344065

IUPACtert-butyl (3S,4S)-4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N(c2ccnc3[nH]ccc23)S(=O)(=O)c2cccc(N)c2)[C@@H](F)C1
InChIInChI=1S/C23H28FN5O4S/c1-23(2,3)33-22(30)28-12-9-20(18(24)14-28)29(19-8-11-27-21-17(19)7-10-26-21)34(31,32)16-6-4-5-15(25)13-16/h4-8,10-11,13,18,20H,9,12,14,25H2,1-3H3,(H,26,27)/t18-,20-/m0/s1
InChIKeyFHGGBISIQVCTHB-ICSRJNTNSA-N
MW489.57 g/mol
LogP3.69
Rot. Bonds4

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

tert-butyl (3S,4S)-4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 67344065) has the molecular formula C23H28FN5O4S and a molecular weight of 489.57 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
PubChem CID67344065
Molecular FormulaC23H28FN5O4S
Molecular Weight489.57 g/mol
Exact Mass489.18
IUPAC Nametert-butyl (3S,4S)-4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N(c2ccnc3[nH]ccc23)S(=O)(=O)c2cccc(N)c2)[C@@H](F)C1
InChIInChI=1S/C23H28FN5O4S/c1-23(2,3)33-22(30)28-12-9-20(18(24)14-28)29(19-8-11-27-21-17(19)7-10-26-21)34(31,32)16-6-4-5-15(25)13-16/h4-8,10-11,13,18,20H,9,12,14,25H2,1-3H3,(H,26,27)/t18-,20-/m0/s1
InChIKeyFHGGBISIQVCTHB-ICSRJNTNSA-N
XLogP3.69
TPSA121.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-3-fluoropiperidine-1-carboxylate (CID 67344065) is tert-butyl (3S,4S)-4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](N(c2ccnc3[nH]ccc23)S(=O)(=O)c2cccc(N)c2)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4S)-4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is FHGGBISIQVCTHB-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H28FN5O4S/c1-23(2,3)33-22(30)28-12-9-20(18(24)14-28)29(19-8-11-27-21-17(19)7-10-26-21)34(31,32)16-6-4-5-15(25)13-16/h4-8,10-11,13,18,20H,9,12,14,25H2,1-3H3,(H,26,27)/t18-,20-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4S)-4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 67344065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).