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]-3,3-dimethylbutanoic acid

C40H48F3N7O5S — CID 135147120

IUPAC2-[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]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N1CCC(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)37(39(52)53)49-13-10-25(11-14-49)23-47-16-18-48(19-17-47)29-6-4-26(5-7-29)27-20-30-31(22-45-38(30)44-21-27)36(51)34-32(42)8-9-33(35(34)43)46-56(54,55)50-15-12-28(41)24-50/h4-9,20-22,25,28,37,46H,10-19,23-24H2,1-3H3,(H,44,45)(H,52,53)
InChIKeyFTZBRZFQXYXMJY-UHFFFAOYSA-N
MW795.93 g/mol
LogP5.77
Rot. Bonds11

About 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]-3,3-dimethylbutanoic acid

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]-3,3-dimethylbutanoic acid (PubChem CID 135147120) has the molecular formula C40H48F3N7O5S and a molecular weight of 795.93 g/mol. Its IUPAC name is 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]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[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]-3,3-dimethylbutanoic acid
PubChem CID135147120
Molecular FormulaC40H48F3N7O5S
Molecular Weight795.93 g/mol
Exact Mass795.34
IUPAC Name2-[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]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N1CCC(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)37(39(52)53)49-13-10-25(11-14-49)23-47-16-18-48(19-17-47)29-6-4-26(5-7-29)27-20-30-31(22-45-38(30)44-21-27)36(51)34-32(42)8-9-33(35(34)43)46-56(54,55)50-15-12-28(41)24-50/h4-9,20-22,25,28,37,46H,10-19,23-24H2,1-3H3,(H,44,45)(H,52,53)
InChIKeyFTZBRZFQXYXMJY-UHFFFAOYSA-N
XLogP5.77
TPSA142.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.93
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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]-3,3-dimethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-3,3-dimethylbutanoic acid?
The IUPAC name of 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]-3,3-dimethylbutanoic acid (CID 135147120) is 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]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 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]-3,3-dimethylbutanoic acid?
The canonical SMILES for 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]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N1CCC(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 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]-3,3-dimethylbutanoic acid?
The InChIKey is FTZBRZFQXYXMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F3N7O5S/c1-40(2,3)37(39(52)53)49-13-10-25(11-14-49)23-47-16-18-48(19-17-47)29-6-4-26(5-7-29)27-20-30-31(22-45-38(30)44-21-27)36(51)34-32(42)8-9-33(35(34)43)46-56(54,55)50-15-12-28(41)24-50/h4-9,20-22,25,28,37,46H,10-19,23-24H2,1-3H3,(H,44,45)(H,52,53).
What are the key properties of 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]-3,3-dimethylbutanoic acid?
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]-3,3-dimethylbutanoic acid has a molecular weight of 795.93 g/mol, XLogP of 5.77, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 135147120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).