N-[6-fluoro-2-methyl-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide

C33H35FN6O2S — CID 44512379

About N-[6-fluoro-2-methyl-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide

N-[6-fluoro-2-methyl-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (PubChem CID 44512379) has the molecular formula C33H35FN6O2S and a molecular weight of 598.75 g/mol. Its IUPAC name is N-[6-fluoro-2-methyl-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-fluoro-2-methyl-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
• PubChem CID: 44512379
• Molecular Formula: C33H35FN6O2S
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.25
• IUPAC Name: N-[6-fluoro-2-methyl-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
• SMILES: Cc1c(-c2cc(Nc3ccc(C4CCN(C)CC4)nn3)c(=O)n(C)c2)ccc(F)c1NC(=O)c1cc2c(s1)C1CCC2C1
• InChI: InChI=1S/C33H35FN6O2S/c1-18-23(6-7-25(34)30(18)36-32(41)28-16-24-20-4-5-21(14-20)31(24)43-28)22-15-27(33(42)40(3)17-22)35-29-9-8-26(37-38-29)19-10-12-39(2)13-11-19/h6-9,15-17,19-21H,4-5,10-14H2,1-3H3,(H,35,38)(H,36,41)
• InChIKey: DGWFVJBHAAIDGP-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-fluoro-2-methyl-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?

The IUPAC name of N-[6-fluoro-2-methyl-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (CID 44512379) is N-[6-fluoro-2-methyl-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.

What is the SMILES notation for N-[6-fluoro-2-methyl-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?

The canonical SMILES for N-[6-fluoro-2-methyl-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is Cc1c(-c2cc(Nc3ccc(C4CCN(C)CC4)nn3)c(=O)n(C)c2)ccc(F)c1NC(=O)c1cc2c(s1)C1CCC2C1.

What is the InChIKey of N-[6-fluoro-2-methyl-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?

The InChIKey is DGWFVJBHAAIDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O2S/c1-18-23(6-7-25(34)30(18)36-32(41)28-16-24-20-4-5-21(14-20)31(24)43-28)22-15-27(33(42)40(3)17-22)35-29-9-8-26(37-38-29)19-10-12-39(2)13-11-19/h6-9,15-17,19-21H,4-5,10-14H2,1-3H3,(H,35,38)(H,36,41).

What are the key properties of N-[6-fluoro-2-methyl-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?

N-[6-fluoro-2-methyl-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide has a molecular weight of 598.75 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-fluoro-2-methyl-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is sourced from PubChem (CID 44512379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).