4-[4-[5-fluoro-2-methyl-3-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

C29H27F6N5O2S — CID 159376572

About 4-[4-[5-fluoro-2-methyl-3-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-[5-fluoro-2-methyl-3-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 159376572) has the molecular formula C29H27F6N5O2S and a molecular weight of 623.62 g/mol. Its IUPAC name is 4-[4-[5-fluoro-2-methyl-3-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[5-fluoro-2-methyl-3-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 159376572
• Molecular Formula: C29H27F6N5O2S
• Molecular Weight: 623.62 g/mol
• Exact Mass: 623.18
• IUPAC Name: 4-[4-[5-fluoro-2-methyl-3-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: Cc1c(CC(=O)c2ccc(S(F)(F)(F)(F)F)cc2)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(C(=O)N(C)C)CC3)cc12
• InChI: InChI=1S/C29H27F6N5O2S/c1-17-20(13-26(41)19-4-6-22(7-5-19)43(31,32,33,34)35)12-21(30)14-23(17)27-24-15-25(38-28(24)37-16-36-27)18-8-10-40(11-9-18)29(42)39(2)3/h4-8,12,14-16H,9-11,13H2,1-3H3,(H,36,37,38)
• InChIKey: LKJSGMGOTMFVSD-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.62
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-fluoro-2-methyl-3-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 4-[4-[5-fluoro-2-methyl-3-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 159376572) is 4-[4-[5-fluoro-2-methyl-3-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 4-[4-[5-fluoro-2-methyl-3-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 4-[4-[5-fluoro-2-methyl-3-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is Cc1c(CC(=O)c2ccc(S(F)(F)(F)(F)F)cc2)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(C(=O)N(C)C)CC3)cc12.

What is the InChIKey of 4-[4-[5-fluoro-2-methyl-3-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is LKJSGMGOTMFVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6N5O2S/c1-17-20(13-26(41)19-4-6-22(7-5-19)43(31,32,33,34)35)12-21(30)14-23(17)27-24-15-25(38-28(24)37-16-36-27)18-8-10-40(11-9-18)29(42)39(2)3/h4-8,12,14-16H,9-11,13H2,1-3H3,(H,36,37,38).

What are the key properties of 4-[4-[5-fluoro-2-methyl-3-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

4-[4-[5-fluoro-2-methyl-3-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 623.62 g/mol, XLogP of 7.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-fluoro-2-methyl-3-[2-oxo-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 159376572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).