N-[4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methanesulfonamide

C27H27FN4O3S — CID 90419812

About N-[4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methanesulfonamide

N-[4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methanesulfonamide (PubChem CID 90419812) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methanesulfonamide
• PubChem CID: 90419812
• Molecular Formula: C27H27FN4O3S
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.18
• IUPAC Name: N-[4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methanesulfonamide
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(Cc4ccc(NS(C)(=O)=O)cc4)CC3)cc12
• InChI: InChI=1S/C27H27FN4O3S/c1-35-26-8-5-20(28)15-23(26)22-9-12-29-27-24(22)16-25(30-27)19-10-13-32(14-11-19)17-18-3-6-21(7-4-18)31-36(2,33)34/h3-10,12,15-16,31H,11,13-14,17H2,1-2H3,(H,29,30)
• InChIKey: ZFNAKTZIZVPJQD-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methanesulfonamide (CID 90419812) is N-[4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methanesulfonamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(Cc4ccc(NS(C)(=O)=O)cc4)CC3)cc12.

What is the InChIKey of N-[4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methanesulfonamide?

The InChIKey is ZFNAKTZIZVPJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3S/c1-35-26-8-5-20(28)15-23(26)22-9-12-29-27-24(22)16-25(30-27)19-10-13-32(14-11-19)17-18-3-6-21(7-4-18)31-36(2,33)34/h3-10,12,15-16,31H,11,13-14,17H2,1-2H3,(H,29,30).

What are the key properties of N-[4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methanesulfonamide?

N-[4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 506.60 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 90419812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).