2-[4-[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]-1,4-diazepan-1-yl]acetic acid

C36H40F3N7O5S — CID 146502455

IUPAC2-[4-[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@@H](F)C7)c6F)c5c4)cc3)CC2)CC1
InChIInChI=1S/C36H40F3N7O5S/c37-25-8-15-46(21-25)52(50,51)42-31-7-6-30(38)33(34(31)39)35(49)29-20-41-36-28(29)18-24(19-40-36)23-2-4-26(5-3-23)45-13-9-27(10-14-45)44-12-1-11-43(16-17-44)22-32(47)48/h2-7,18-20,25,27,42H,1,8-17,21-22H2,(H,40,41)(H,47,48)/t25-/m1/s1
InChIKeyLWJRXXGWXPUVPJ-RUZDIDTESA-N
MW739.82 g/mol
LogP4.50
Rot. Bonds10

About 2-[4-[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]-1,4-diazepan-1-yl]acetic acid

2-[4-[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 146502455) has the molecular formula C36H40F3N7O5S and a molecular weight of 739.82 g/mol. Its IUPAC name is 2-[4-[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]-1,4-diazepan-1-yl]acetic acid
PubChem CID146502455
Molecular FormulaC36H40F3N7O5S
Molecular Weight739.82 g/mol
Exact Mass739.28
IUPAC Name2-[4-[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@@H](F)C7)c6F)c5c4)cc3)CC2)CC1
InChIInChI=1S/C36H40F3N7O5S/c37-25-8-15-46(21-25)52(50,51)42-31-7-6-30(38)33(34(31)39)35(49)29-20-41-36-28(29)18-24(19-40-36)23-2-4-26(5-3-23)45-13-9-27(10-14-45)44-12-1-11-43(16-17-44)22-32(47)48/h2-7,18-20,25,27,42H,1,8-17,21-22H2,(H,40,41)(H,47,48)/t25-/m1/s1
InChIKeyLWJRXXGWXPUVPJ-RUZDIDTESA-N
XLogP4.50
TPSA142.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.82
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]-1,4-diazepan-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]-1,4-diazepan-1-yl]acetic acid (CID 146502455) is 2-[4-[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C2CCN(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 2-[4-[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is LWJRXXGWXPUVPJ-RUZDIDTESA-N. The full InChI is InChI=1S/C36H40F3N7O5S/c37-25-8-15-46(21-25)52(50,51)42-31-7-6-30(38)33(34(31)39)35(49)29-20-41-36-28(29)18-24(19-40-36)23-2-4-26(5-3-23)45-13-9-27(10-14-45)44-12-1-11-43(16-17-44)22-32(47)48/h2-7,18-20,25,27,42H,1,8-17,21-22H2,(H,40,41)(H,47,48)/t25-/m1/s1.
What are the key properties of 2-[4-[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 739.82 g/mol, XLogP of 4.50, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 146502455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).