3-[2-[3-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]azetidin-1-yl]ethyl]azetidine-1-carboxylic acid

C33H33F3N6O5S — CID 175149517

IUPAC3-[2-[3-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]azetidin-1-yl]ethyl]azetidine-1-carboxylic acid
SMILESO=C(c1c(F)ccc(N(N2CC[C@@H](F)C2)S(=O)O)c1F)c1c[nH]c2ncc(-c3ccc(C4CN(CCC5CN(C(=O)O)C5)C4)cc3)cc12
InChIInChI=1S/C33H33F3N6O5S/c34-24-8-10-41(18-24)42(48(46)47)28-6-5-27(35)29(30(28)36)31(43)26-13-38-32-25(26)11-22(12-37-32)20-1-3-21(4-2-20)23-16-39(17-23)9-7-19-14-40(15-19)33(44)45/h1-6,11-13,19,23-24H,7-10,14-18H2,(H,37,38)(H,44,45)(H,46,47)/t24-/m1/s1
InChIKeyDORYGUJCYZVHTD-XMMPIXPASA-N
MW682.73 g/mol
LogP5.04
Rot. Bonds10

About 3-[2-[3-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]azetidin-1-yl]ethyl]azetidine-1-carboxylic acid

3-[2-[3-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]azetidin-1-yl]ethyl]azetidine-1-carboxylic acid (PubChem CID 175149517) has the molecular formula C33H33F3N6O5S and a molecular weight of 682.73 g/mol. Its IUPAC name is 3-[2-[3-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]azetidin-1-yl]ethyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[3-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]azetidin-1-yl]ethyl]azetidine-1-carboxylic acid
PubChem CID175149517
Molecular FormulaC33H33F3N6O5S
Molecular Weight682.73 g/mol
Exact Mass682.22
IUPAC Name3-[2-[3-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]azetidin-1-yl]ethyl]azetidine-1-carboxylic acid
SMILESO=C(c1c(F)ccc(N(N2CC[C@@H](F)C2)S(=O)O)c1F)c1c[nH]c2ncc(-c3ccc(C4CN(CCC5CN(C(=O)O)C5)C4)cc3)cc12
InChIInChI=1S/C33H33F3N6O5S/c34-24-8-10-41(18-24)42(48(46)47)28-6-5-27(35)29(30(28)36)31(43)26-13-38-32-25(26)11-22(12-37-32)20-1-3-21(4-2-20)23-16-39(17-23)9-7-19-14-40(15-19)33(44)45/h1-6,11-13,19,23-24H,7-10,14-18H2,(H,37,38)(H,44,45)(H,46,47)/t24-/m1/s1
InChIKeyDORYGUJCYZVHTD-XMMPIXPASA-N
XLogP5.04
TPSA133.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.73
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]azetidin-1-yl]ethyl]azetidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]azetidin-1-yl]ethyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[2-[3-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]azetidin-1-yl]ethyl]azetidine-1-carboxylic acid (CID 175149517) is 3-[2-[3-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]azetidin-1-yl]ethyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[3-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]azetidin-1-yl]ethyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[2-[3-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]azetidin-1-yl]ethyl]azetidine-1-carboxylic acid is O=C(c1c(F)ccc(N(N2CC[C@@H](F)C2)S(=O)O)c1F)c1c[nH]c2ncc(-c3ccc(C4CN(CCC5CN(C(=O)O)C5)C4)cc3)cc12.
What is the InChIKey of 3-[2-[3-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]azetidin-1-yl]ethyl]azetidine-1-carboxylic acid?
The InChIKey is DORYGUJCYZVHTD-XMMPIXPASA-N. The full InChI is InChI=1S/C33H33F3N6O5S/c34-24-8-10-41(18-24)42(48(46)47)28-6-5-27(35)29(30(28)36)31(43)26-13-38-32-25(26)11-22(12-37-32)20-1-3-21(4-2-20)23-16-39(17-23)9-7-19-14-40(15-19)33(44)45/h1-6,11-13,19,23-24H,7-10,14-18H2,(H,37,38)(H,44,45)(H,46,47)/t24-/m1/s1.
What are the key properties of 3-[2-[3-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]azetidin-1-yl]ethyl]azetidine-1-carboxylic acid?
3-[2-[3-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]azetidin-1-yl]ethyl]azetidine-1-carboxylic acid has a molecular weight of 682.73 g/mol, XLogP of 5.04, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]azetidin-1-yl]ethyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 175149517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).