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

C23H29N5O4S — CID 67982453

IUPACtert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](N(c2c(N)cnc3[nH]ccc23)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H29N5O4S/c1-23(2,3)32-22(29)27-13-7-8-16(15-27)28(33(30,31)17-9-5-4-6-10-17)20-18-11-12-25-21(18)26-14-19(20)24/h4-6,9-12,14,16H,7-8,13,15,24H2,1-3H3,(H,25,26)/t16-/m1/s1
InChIKeyHAJLRXHAPZZSJC-MRXNPFEDSA-N
MW471.58 g/mol
LogP3.74
Rot. Bonds4

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

tert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate (PubChem CID 67982453) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate
PubChem CID67982453
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Nametert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](N(c2c(N)cnc3[nH]ccc23)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H29N5O4S/c1-23(2,3)32-22(29)27-13-7-8-16(15-27)28(33(30,31)17-9-5-4-6-10-17)20-18-11-12-25-21(18)26-14-19(20)24/h4-6,9-12,14,16H,7-8,13,15,24H2,1-3H3,(H,25,26)/t16-/m1/s1
InChIKeyHAJLRXHAPZZSJC-MRXNPFEDSA-N
XLogP3.74
TPSA121.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-1-carboxylate
CID 67344451
tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate
CID 10184810
tert-butyl (3R)-3-[(3-aminoquinolin-4-yl)amino]piperidine-1-carboxylate
CID 71212336
tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 121293773
tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
CID 124566469
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604
tert-butyl N-[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]carbamate
CID 67345226
tert-butyl (3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 71622026
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
methyl 3-[carbamoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-2-carboxylate
CID 175071093

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate (CID 67982453) is tert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](N(c2c(N)cnc3[nH]ccc23)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate?
The InChIKey is HAJLRXHAPZZSJC-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-23(2,3)32-22(29)27-13-7-8-16(15-27)28(33(30,31)17-9-5-4-6-10-17)20-18-11-12-25-21(18)26-14-19(20)24/h4-6,9-12,14,16H,7-8,13,15,24H2,1-3H3,(H,25,26)/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 67982453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).