butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S)-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 135156667

IUPACbutyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate
SMILESCCCCOC(=O)CN1CCC(CN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@H](F)C7)c6F)c5c4)cc3)CC2)CC1
InChIInChI=1S/C40H48F3N7O5S/c1-2-3-20-55-36(51)26-47-13-10-27(11-14-47)24-48-16-18-49(19-17-48)31-6-4-28(5-7-31)29-21-32-33(23-45-40(32)44-22-29)39(52)37-34(42)8-9-35(38(37)43)46-56(53,54)50-15-12-30(41)25-50/h4-9,21-23,27,30,46H,2-3,10-20,24-26H2,1H3,(H,44,45)/t30-/m0/s1
InChIKeyBDXDDKLAWAYQPF-PMERELPUSA-N
MW795.93 g/mol
LogP5.62
Rot. Bonds14

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

butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S)-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 135156667) has the molecular formula C40H48F3N7O5S and a molecular weight of 795.93 g/mol. Its IUPAC name is butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S)-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 Namebutyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate
PubChem CID135156667
Molecular FormulaC40H48F3N7O5S
Molecular Weight795.93 g/mol
Exact Mass795.34
IUPAC Namebutyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate
SMILESCCCCOC(=O)CN1CCC(CN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@H](F)C7)c6F)c5c4)cc3)CC2)CC1
InChIInChI=1S/C40H48F3N7O5S/c1-2-3-20-55-36(51)26-47-13-10-27(11-14-47)24-48-16-18-49(19-17-48)31-6-4-28(5-7-31)29-21-32-33(23-45-40(32)44-22-29)39(52)37-34(42)8-9-35(38(37)43)46-56(53,54)50-15-12-30(41)25-50/h4-9,21-23,27,30,46H,2-3,10-20,24-26H2,1H3,(H,44,45)/t30-/m0/s1
InChIKeyBDXDDKLAWAYQPF-PMERELPUSA-N
XLogP5.62
TPSA131.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

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

Computed Properties (RDKit)

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

Analyze butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S)-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 butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S)-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 butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate (CID 135156667) is butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S)-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 butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S)-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 butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate is CCCCOC(=O)CN1CCC(CN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@H](F)C7)c6F)c5c4)cc3)CC2)CC1.
What is the InChIKey of butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S)-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 BDXDDKLAWAYQPF-PMERELPUSA-N. The full InChI is InChI=1S/C40H48F3N7O5S/c1-2-3-20-55-36(51)26-47-13-10-27(11-14-47)24-48-16-18-49(19-17-48)31-6-4-28(5-7-31)29-21-32-33(23-45-40(32)44-22-29)39(52)37-34(42)8-9-35(38(37)43)46-56(53,54)50-15-12-30(41)25-50/h4-9,21-23,27,30,46H,2-3,10-20,24-26H2,1H3,(H,44,45)/t30-/m0/s1.
What are the key properties of butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate?
butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S)-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, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S)-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 135156667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).