4-[1-[[4-(6-aminopyridazin-3-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-5-fluoro-N,N-dimethylbenzamide

C27H27ClFN7O — CID 177353796

About 4-[1-[[4-(6-aminopyridazin-3-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-5-fluoro-N,N-dimethylbenzamide

4-[1-[[4-(6-aminopyridazin-3-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-5-fluoro-N,N-dimethylbenzamide (PubChem CID 177353796) has the molecular formula C27H27ClFN7O and a molecular weight of 520.01 g/mol. Its IUPAC name is 4-[1-[[4-(6-aminopyridazin-3-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-5-fluoro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[[4-(6-aminopyridazin-3-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-5-fluoro-N,N-dimethylbenzamide
• PubChem CID: 177353796
• Molecular Formula: C27H27ClFN7O
• Molecular Weight: 520.01 g/mol
• Exact Mass: 519.19
• IUPAC Name: 4-[1-[[4-(6-aminopyridazin-3-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-5-fluoro-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cc(F)c(C2=CCN(Cc3cc4c(-c5ccc(N)nn5)ccnc4n3C)CC2)c(Cl)c1
• InChI: InChI=1S/C27H27ClFN7O/c1-34(2)27(37)17-12-21(28)25(22(29)13-17)16-7-10-36(11-8-16)15-18-14-20-19(6-9-31-26(20)35(18)3)23-4-5-24(30)33-32-23/h4-7,9,12-14H,8,10-11,15H2,1-3H3,(H2,30,33)
• InChIKey: BYTCBXHCDFFVKC-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.01
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(6-aminopyridazin-3-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-5-fluoro-N,N-dimethylbenzamide?

The IUPAC name of 4-[1-[[4-(6-aminopyridazin-3-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-5-fluoro-N,N-dimethylbenzamide (CID 177353796) is 4-[1-[[4-(6-aminopyridazin-3-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-5-fluoro-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[1-[[4-(6-aminopyridazin-3-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-5-fluoro-N,N-dimethylbenzamide?

The canonical SMILES for 4-[1-[[4-(6-aminopyridazin-3-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-5-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(F)c(C2=CCN(Cc3cc4c(-c5ccc(N)nn5)ccnc4n3C)CC2)c(Cl)c1.

What is the InChIKey of 4-[1-[[4-(6-aminopyridazin-3-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-5-fluoro-N,N-dimethylbenzamide?

The InChIKey is BYTCBXHCDFFVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN7O/c1-34(2)27(37)17-12-21(28)25(22(29)13-17)16-7-10-36(11-8-16)15-18-14-20-19(6-9-31-26(20)35(18)3)23-4-5-24(30)33-32-23/h4-7,9,12-14H,8,10-11,15H2,1-3H3,(H2,30,33).

What are the key properties of 4-[1-[[4-(6-aminopyridazin-3-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-5-fluoro-N,N-dimethylbenzamide?

4-[1-[[4-(6-aminopyridazin-3-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-5-fluoro-N,N-dimethylbenzamide has a molecular weight of 520.01 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[4-(6-aminopyridazin-3-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-5-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 177353796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).