tert-butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate

C40H48F3N7O5S — CID 135147111

IUPACtert-butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(CN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CCC(F)C7)c6F)c5c4)cc3)CC2)CC1
InChIInChI=1S/C40H48F3N7O5S/c1-40(2,3)55-35(51)25-47-13-10-26(11-14-47)23-48-16-18-49(19-17-48)30-6-4-27(5-7-30)28-20-31-32(22-45-39(31)44-21-28)38(52)36-33(42)8-9-34(37(36)43)46-56(53,54)50-15-12-29(41)24-50/h4-9,20-22,26,29,46H,10-19,23-25H2,1-3H3,(H,44,45)
InChIKeyGUVGUXWBYUTJLT-UHFFFAOYSA-N
MW795.93 g/mol
LogP5.62
Rot. Bonds11

About tert-butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate

tert-butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate (PubChem CID 135147111) has the molecular formula C40H48F3N7O5S and a molecular weight of 795.93 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate
PubChem CID135147111
Molecular FormulaC40H48F3N7O5S
Molecular Weight795.93 g/mol
Exact Mass795.34
IUPAC Nametert-butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(CN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CCC(F)C7)c6F)c5c4)cc3)CC2)CC1
InChIInChI=1S/C40H48F3N7O5S/c1-40(2,3)55-35(51)25-47-13-10-26(11-14-47)23-48-16-18-49(19-17-48)30-6-4-27(5-7-30)28-20-31-32(22-45-39(31)44-21-28)38(52)36-33(42)8-9-34(37(36)43)46-56(53,54)50-15-12-29(41)24-50/h4-9,20-22,26,29,46H,10-19,23-25H2,1-3H3,(H,44,45)
InChIKeyGUVGUXWBYUTJLT-UHFFFAOYSA-N
XLogP5.62
TPSA131.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.93
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate (CID 135147111) is tert-butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCC(CN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CCC(F)C7)c6F)c5c4)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate?
The InChIKey is GUVGUXWBYUTJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F3N7O5S/c1-40(2,3)55-35(51)25-47-13-10-26(11-14-47)23-48-16-18-49(19-17-48)30-6-4-27(5-7-30)28-20-31-32(22-45-39(31)44-21-28)38(52)36-33(42)8-9-34(37(36)43)46-56(53,54)50-15-12-29(41)24-50/h4-9,20-22,26,29,46H,10-19,23-25H2,1-3H3,(H,44,45).
What are the key properties of tert-butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate?
tert-butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate has a molecular weight of 795.93 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 135147111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).