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

C27H24F3N5O2S — CID 162687234

IUPAC4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-3-(2-methyl-1,3-thiazol-5-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide
SMILESCc1ncc(-c2c(-c3ccnc(NC(=O)C(CC(F)F)c4ccc(F)cc4)c3)[nH]c3c2C(=O)N(C)CC3)s1
InChIInChI=1S/C27H24F3N5O2S/c1-14-32-13-20(38-14)24-23-19(8-10-35(2)27(23)37)33-25(24)16-7-9-31-22(11-16)34-26(36)18(12-21(29)30)15-3-5-17(28)6-4-15/h3-7,9,11,13,18,21,33H,8,10,12H2,1-2H3,(H,31,34,36)
InChIKeyOPOQBSCRYUUEBT-UHFFFAOYSA-N
MW539.58 g/mol
LogP5.65
Rot. Bonds7

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

4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-3-(2-methyl-1,3-thiazol-5-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide (PubChem CID 162687234) has the molecular formula C27H24F3N5O2S and a molecular weight of 539.58 g/mol. Its IUPAC name is 4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-3-(2-methyl-1,3-thiazol-5-yl)-4-oxo-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-3-(2-methyl-1,3-thiazol-5-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide
PubChem CID162687234
Molecular FormulaC27H24F3N5O2S
Molecular Weight539.58 g/mol
Exact Mass539.16
IUPAC Name4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-3-(2-methyl-1,3-thiazol-5-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide
SMILESCc1ncc(-c2c(-c3ccnc(NC(=O)C(CC(F)F)c4ccc(F)cc4)c3)[nH]c3c2C(=O)N(C)CC3)s1
InChIInChI=1S/C27H24F3N5O2S/c1-14-32-13-20(38-14)24-23-19(8-10-35(2)27(23)37)33-25(24)16-7-9-31-22(11-16)34-26(36)18(12-21(29)30)15-3-5-17(28)6-4-15/h3-7,9,11,13,18,21,33H,8,10,12H2,1-2H3,(H,31,34,36)
InChIKeyOPOQBSCRYUUEBT-UHFFFAOYSA-N
XLogP5.65
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-3-(2-methyl-1,3-thiazol-5-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide 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 4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-3-(2-methyl-1,3-thiazol-5-yl)-4-oxo-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-3-(2-methyl-1,3-thiazol-5-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide (CID 162687234) is 4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-3-(2-methyl-1,3-thiazol-5-yl)-4-oxo-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-3-(2-methyl-1,3-thiazol-5-yl)-4-oxo-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-3-(2-methyl-1,3-thiazol-5-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide is Cc1ncc(-c2c(-c3ccnc(NC(=O)C(CC(F)F)c4ccc(F)cc4)c3)[nH]c3c2C(=O)N(C)CC3)s1.
What is the InChIKey of 4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-3-(2-methyl-1,3-thiazol-5-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide?
The InChIKey is OPOQBSCRYUUEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2S/c1-14-32-13-20(38-14)24-23-19(8-10-35(2)27(23)37)33-25(24)16-7-9-31-22(11-16)34-26(36)18(12-21(29)30)15-3-5-17(28)6-4-15/h3-7,9,11,13,18,21,33H,8,10,12H2,1-2H3,(H,31,34,36).
What are the key properties of 4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-3-(2-methyl-1,3-thiazol-5-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide?
4,4-difluoro-2-(4-fluorophenyl)-N-[4-[5-methyl-3-(2-methyl-1,3-thiazol-5-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide has a molecular weight of 539.58 g/mol, XLogP of 5.65, 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-3-(2-methyl-1,3-thiazol-5-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]butanamide is sourced from PubChem (CID 162687234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).