tert-butyl 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate

C27H35N5O4S — CID 24986121

IUPACtert-butyl 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc3c(-c4ccc(S(=O)(=O)N5CCCC5)cc4)ccnc3[nH]2)CC1
InChIInChI=1S/C27H35N5O4S/c1-27(2,3)36-26(33)31-16-14-30(15-17-31)19-21-18-24-23(10-11-28-25(24)29-21)20-6-8-22(9-7-20)37(34,35)32-12-4-5-13-32/h6-11,18H,4-5,12-17,19H2,1-3H3,(H,28,29)
InChIKeyDAAVVWNYMJORGT-UHFFFAOYSA-N
MW525.68 g/mol
LogP4.07
Rot. Bonds5

About tert-butyl 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 24986121) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate
PubChem CID24986121
Molecular FormulaC27H35N5O4S
Molecular Weight525.68 g/mol
Exact Mass525.24
IUPAC Nametert-butyl 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc3c(-c4ccc(S(=O)(=O)N5CCCC5)cc4)ccnc3[nH]2)CC1
InChIInChI=1S/C27H35N5O4S/c1-27(2,3)36-26(33)31-16-14-30(15-17-31)19-21-18-24-23(10-11-28-25(24)29-21)20-6-8-22(9-7-20)37(34,35)32-12-4-5-13-32/h6-11,18H,4-5,12-17,19H2,1-3H3,(H,28,29)
InChIKeyDAAVVWNYMJORGT-UHFFFAOYSA-N
XLogP4.07
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate (CID 24986121) is tert-butyl 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc3c(-c4ccc(S(=O)(=O)N5CCCC5)cc4)ccnc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is DAAVVWNYMJORGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-27(2,3)36-26(33)31-16-14-30(15-17-31)19-21-18-24-23(10-11-28-25(24)29-21)20-6-8-22(9-7-20)37(34,35)32-12-4-5-13-32/h6-11,18H,4-5,12-17,19H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 525.68 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 24986121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).