5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;4-[2-(methylamino)ethyl]-1,3-diazinan-2-one

C38H41ClF2N8O3 — CID 177214693

About 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;4-[2-(methylamino)ethyl]-1,3-diazinan-2-one

5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;4-[2-(methylamino)ethyl]-1,3-diazinan-2-one (PubChem CID 177214693) has the molecular formula C38H41ClF2N8O3 and a molecular weight of 731.25 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;4-[2-(methylamino)ethyl]-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;4-[2-(methylamino)ethyl]-1,3-diazinan-2-one
• PubChem CID: 177214693
• Molecular Formula: C38H41ClF2N8O3
• Molecular Weight: 731.25 g/mol
• Exact Mass: 730.30
• IUPAC Name: 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;4-[2-(methylamino)ethyl]-1,3-diazinan-2-one
• SMILES: CNCCC1CCNC(=O)N1.COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5cnn(C)c(=O)c45)c3C)c2Cl)cc2c1CCC2
• InChI: InChI=1S/C31H26ClF2N5O2.C7H15N3O/c1-16-19(21-10-5-11-22(27(21)32)24-13-17-7-4-9-20(17)30(38-24)41-3)8-6-12-23(16)36-29-26-18(14-25(37-29)28(33)34)15-35-39(2)31(26)40;1-8-4-2-6-3-5-9-7(11)10-6/h5-6,8,10-15,28H,4,7,9H2,1-3H3,(H,36,37);6,8H,2-5H2,1H3,(H2,9,10,11)
• InChIKey: NRBVCWACZDWORW-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 135.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.25
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;4-[2-(methylamino)ethyl]-1,3-diazinan-2-one?

The IUPAC name of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;4-[2-(methylamino)ethyl]-1,3-diazinan-2-one (CID 177214693) is 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;4-[2-(methylamino)ethyl]-1,3-diazinan-2-one.

What is the SMILES notation for 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;4-[2-(methylamino)ethyl]-1,3-diazinan-2-one?

The canonical SMILES for 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;4-[2-(methylamino)ethyl]-1,3-diazinan-2-one is CNCCC1CCNC(=O)N1.COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5cnn(C)c(=O)c45)c3C)c2Cl)cc2c1CCC2.

What is the InChIKey of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;4-[2-(methylamino)ethyl]-1,3-diazinan-2-one?

The InChIKey is NRBVCWACZDWORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF2N5O2.C7H15N3O/c1-16-19(21-10-5-11-22(27(21)32)24-13-17-7-4-9-20(17)30(38-24)41-3)8-6-12-23(16)36-29-26-18(14-25(37-29)28(33)34)15-35-39(2)31(26)40;1-8-4-2-6-3-5-9-7(11)10-6/h5-6,8,10-15,28H,4,7,9H2,1-3H3,(H,36,37);6,8H,2-5H2,1H3,(H2,9,10,11).

What are the key properties of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;4-[2-(methylamino)ethyl]-1,3-diazinan-2-one?

5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;4-[2-(methylamino)ethyl]-1,3-diazinan-2-one has a molecular weight of 731.25 g/mol, XLogP of 6.87, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;4-[2-(methylamino)ethyl]-1,3-diazinan-2-one is sourced from PubChem (CID 177214693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).