N-[2-fluoro-5-[5-[[1-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C29H31FN6O4S — CID 46221072

About N-[2-fluoro-5-[5-[[1-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[2-fluoro-5-[5-[[1-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 46221072) has the molecular formula C29H31FN6O4S and a molecular weight of 578.67 g/mol. Its IUPAC name is N-[2-fluoro-5-[5-[[1-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-fluoro-5-[5-[[1-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 46221072
• Molecular Formula: C29H31FN6O4S
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.21
• IUPAC Name: N-[2-fluoro-5-[5-[[1-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: O=C(Nc1cc(-c2cc(Nc3ccn(CCOC4CCCCO4)n3)c(=O)[nH]n2)ccc1F)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C29H31FN6O4S/c30-20-9-8-18(15-22(20)32-29(38)25-16-19-5-1-2-6-24(19)41-25)21-17-23(28(37)34-33-21)31-26-10-11-36(35-26)12-14-40-27-7-3-4-13-39-27/h8-11,15-17,27H,1-7,12-14H2,(H,32,38)(H,34,37)(H,31,33,35)
• InChIKey: AKFNZJFAXLWJFS-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 123.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[5-[[1-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[2-fluoro-5-[5-[[1-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 46221072) is N-[2-fluoro-5-[5-[[1-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[2-fluoro-5-[5-[[1-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[2-fluoro-5-[5-[[1-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(Nc1cc(-c2cc(Nc3ccn(CCOC4CCCCO4)n3)c(=O)[nH]n2)ccc1F)c1cc2c(s1)CCCC2.

What is the InChIKey of N-[2-fluoro-5-[5-[[1-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The InChIKey is AKFNZJFAXLWJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O4S/c30-20-9-8-18(15-22(20)32-29(38)25-16-19-5-1-2-6-24(19)41-25)21-17-23(28(37)34-33-21)31-26-10-11-36(35-26)12-14-40-27-7-3-4-13-39-27/h8-11,15-17,27H,1-7,12-14H2,(H,32,38)(H,34,37)(H,31,33,35).

What are the key properties of N-[2-fluoro-5-[5-[[1-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

N-[2-fluoro-5-[5-[[1-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 578.67 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-5-[5-[[1-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46221072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).