1-N'-[3-fluoro-4-[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide

C35H33FN4O4S — CID 67491142

About 1-N'-[3-fluoro-4-[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide (PubChem CID 67491142) has the molecular formula C35H33FN4O4S and a molecular weight of 624.74 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
• PubChem CID: 67491142
• Molecular Formula: C35H33FN4O4S
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.22
• IUPAC Name: 1-N'-[3-fluoro-4-[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
• SMILES: COCC(C)NCc1ccc(-c2cc3nccc(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccccc5)cc4F)c3s2)cc1
• InChI: InChI=1S/C35H33FN4O4S/c1-22(21-43-2)39-20-23-8-10-24(11-9-23)31-19-28-32(45-31)30(14-17-38-28)44-29-13-12-26(18-27(29)36)40(25-6-4-3-5-7-25)34(42)35(15-16-35)33(37)41/h3-14,17-19,22,39H,15-16,20-21H2,1-2H3,(H2,37,41)
• InChIKey: VFXFPYRRYOXJRO-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide (CID 67491142) is 1-N'-[3-fluoro-4-[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide is COCC(C)NCc1ccc(-c2cc3nccc(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccccc5)cc4F)c3s2)cc1.

What is the InChIKey of 1-N'-[3-fluoro-4-[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide?

The InChIKey is VFXFPYRRYOXJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN4O4S/c1-22(21-43-2)39-20-23-8-10-24(11-9-23)31-19-28-32(45-31)30(14-17-38-28)44-29-13-12-26(18-27(29)36)40(25-6-4-3-5-7-25)34(42)35(15-16-35)33(37)41/h3-14,17-19,22,39H,15-16,20-21H2,1-2H3,(H2,37,41).

What are the key properties of 1-N'-[3-fluoro-4-[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide has a molecular weight of 624.74 g/mol, XLogP of 6.95, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[2-[4-[(1-methoxypropan-2-ylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 67491142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).