tert-butyl N-[5-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate

C35H36FN5O4S — CID 123727895

IUPACtert-butyl N-[5-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate
SMILESCc1ccc(S(=O)(=O)c2cc(-c3ccccc3F)nc3c(-c4cncc(N(C(=O)OC(C)(C)C)C5CCNCC5)c4)c[nH]c23)cc1
InChIInChI=1S/C35H36FN5O4S/c1-22-9-11-26(12-10-22)46(43,44)31-18-30(27-7-5-6-8-29(27)36)40-32-28(21-39-33(31)32)23-17-25(20-38-19-23)41(24-13-15-37-16-14-24)34(42)45-35(2,3)4/h5-12,17-21,24,37,39H,13-16H2,1-4H3
InChIKeyJYYHXROKMBGNMC-UHFFFAOYSA-N
MW641.77 g/mol
LogP7.07
Rot. Bonds6

About tert-butyl N-[5-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate

tert-butyl N-[5-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate (PubChem CID 123727895) has the molecular formula C35H36FN5O4S and a molecular weight of 641.77 g/mol. Its IUPAC name is tert-butyl N-[5-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate
PubChem CID123727895
Molecular FormulaC35H36FN5O4S
Molecular Weight641.77 g/mol
Exact Mass641.25
IUPAC Nametert-butyl N-[5-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate
SMILESCc1ccc(S(=O)(=O)c2cc(-c3ccccc3F)nc3c(-c4cncc(N(C(=O)OC(C)(C)C)C5CCNCC5)c4)c[nH]c23)cc1
InChIInChI=1S/C35H36FN5O4S/c1-22-9-11-26(12-10-22)46(43,44)31-18-30(27-7-5-6-8-29(27)36)40-32-28(21-39-33(31)32)23-17-25(20-38-19-23)41(24-13-15-37-16-14-24)34(42)45-35(2,3)4/h5-12,17-21,24,37,39H,13-16H2,1-4H3
InChIKeyJYYHXROKMBGNMC-UHFFFAOYSA-N
XLogP7.07
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[5-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate (CID 123727895) is tert-butyl N-[5-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[5-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate is Cc1ccc(S(=O)(=O)c2cc(-c3ccccc3F)nc3c(-c4cncc(N(C(=O)OC(C)(C)C)C5CCNCC5)c4)c[nH]c23)cc1.
What is the InChIKey of tert-butyl N-[5-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate?
The InChIKey is JYYHXROKMBGNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O4S/c1-22-9-11-26(12-10-22)46(43,44)31-18-30(27-7-5-6-8-29(27)36)40-32-28(21-39-33(31)32)23-17-25(20-38-19-23)41(24-13-15-37-16-14-24)34(42)45-35(2,3)4/h5-12,17-21,24,37,39H,13-16H2,1-4H3.
What are the key properties of tert-butyl N-[5-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate?
tert-butyl N-[5-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate has a molecular weight of 641.77 g/mol, XLogP of 7.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 123727895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).