4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-4-oxo-3-(1,3-thiazol-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide

C26H22F3N5O2S — CID 162687127

IUPAC4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-4-oxo-3-(1,3-thiazol-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide
SMILESCN1CCc2[nH]c(-c3ccnc(NC(=O)C(CC(F)F)c4ccc(F)cc4)c3)c(-c3cscn3)c2C1=O
InChIInChI=1S/C26H22F3N5O2S/c1-34-9-7-18-23(26(34)36)22(19-12-37-13-31-19)24(32-18)15-6-8-30-21(10-15)33-25(35)17(11-20(28)29)14-2-4-16(27)5-3-14/h2-6,8,10,12-13,17,20,32H,7,9,11H2,1H3,(H,30,33,35)
InChIKeyDAVLHGUDTGYPHJ-UHFFFAOYSA-N
MW525.56 g/mol
LogP5.34
Rot. Bonds7

About 4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-4-oxo-3-(1,3-thiazol-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide

4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-4-oxo-3-(1,3-thiazol-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide (PubChem CID 162687127) has the molecular formula C26H22F3N5O2S and a molecular weight of 525.56 g/mol. Its IUPAC name is 4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-4-oxo-3-(1,3-thiazol-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide.

Molecular Properties

Compound Name4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-4-oxo-3-(1,3-thiazol-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide
PubChem CID162687127
Molecular FormulaC26H22F3N5O2S
Molecular Weight525.56 g/mol
Exact Mass525.14
IUPAC Name4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-4-oxo-3-(1,3-thiazol-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide
SMILESCN1CCc2[nH]c(-c3ccnc(NC(=O)C(CC(F)F)c4ccc(F)cc4)c3)c(-c3cscn3)c2C1=O
InChIInChI=1S/C26H22F3N5O2S/c1-34-9-7-18-23(26(34)36)22(19-12-37-13-31-19)24(32-18)15-6-8-30-21(10-15)33-25(35)17(11-20(28)29)14-2-4-16(27)5-3-14/h2-6,8,10,12-13,17,20,32H,7,9,11H2,1H3,(H,30,33,35)
InChIKeyDAVLHGUDTGYPHJ-UHFFFAOYSA-N
XLogP5.34
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-4-oxo-3-(1,3-thiazol-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-4-oxo-3-(1,3-thiazol-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide?
The IUPAC name of 4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-4-oxo-3-(1,3-thiazol-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide (CID 162687127) is 4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-4-oxo-3-(1,3-thiazol-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide.
What is the SMILES notation for 4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-4-oxo-3-(1,3-thiazol-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide?
The canonical SMILES for 4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-4-oxo-3-(1,3-thiazol-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide is CN1CCc2[nH]c(-c3ccnc(NC(=O)C(CC(F)F)c4ccc(F)cc4)c3)c(-c3cscn3)c2C1=O.
What is the InChIKey of 4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-4-oxo-3-(1,3-thiazol-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide?
The InChIKey is DAVLHGUDTGYPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2S/c1-34-9-7-18-23(26(34)36)22(19-12-37-13-31-19)24(32-18)15-6-8-30-21(10-15)33-25(35)17(11-20(28)29)14-2-4-16(27)5-3-14/h2-6,8,10,12-13,17,20,32H,7,9,11H2,1H3,(H,30,33,35).
What are the key properties of 4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-4-oxo-3-(1,3-thiazol-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide?
4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-4-oxo-3-(1,3-thiazol-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide has a molecular weight of 525.56 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-4-oxo-3-(1,3-thiazol-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide is sourced from PubChem (CID 162687127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).