4-[6-[4-[[2-(3-fluorocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C29H34FN5O3S — CID 170178172

IUPAC4-[6-[4-[[2-(3-fluorocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(-c2cncc(-c3cc(NC(=O)CC4CC(F)C4)cs3)n2)ccc1C(=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C29H34FN5O3S/c1-34-8-6-22(7-9-34)35(2)29(37)23-5-4-19(13-26(23)38-3)24-15-31-16-25(33-24)27-14-21(17-39-27)32-28(36)12-18-10-20(30)11-18/h4-5,13-18,20,22H,6-12H2,1-3H3,(H,32,36)
InChIKeyLPNBOPVYUQJQSD-UHFFFAOYSA-N
MW551.69 g/mol
LogP5.12
Rot. Bonds8

About 4-[6-[4-[[2-(3-fluorocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[6-[4-[[2-(3-fluorocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 170178172) has the molecular formula C29H34FN5O3S and a molecular weight of 551.69 g/mol. Its IUPAC name is 4-[6-[4-[[2-(3-fluorocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[6-[4-[[2-(3-fluorocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID170178172
Molecular FormulaC29H34FN5O3S
Molecular Weight551.69 g/mol
Exact Mass551.24
IUPAC Name4-[6-[4-[[2-(3-fluorocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(-c2cncc(-c3cc(NC(=O)CC4CC(F)C4)cs3)n2)ccc1C(=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C29H34FN5O3S/c1-34-8-6-22(7-9-34)35(2)29(37)23-5-4-19(13-26(23)38-3)24-15-31-16-25(33-24)27-14-21(17-39-27)32-28(36)12-18-10-20(30)11-18/h4-5,13-18,20,22H,6-12H2,1-3H3,(H,32,36)
InChIKeyLPNBOPVYUQJQSD-UHFFFAOYSA-N
XLogP5.12
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[[2-(3-fluorocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[6-[4-[[2-(3-fluorocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 170178172) is 4-[6-[4-[[2-(3-fluorocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[6-[4-[[2-(3-fluorocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[6-[4-[[2-(3-fluorocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(-c2cncc(-c3cc(NC(=O)CC4CC(F)C4)cs3)n2)ccc1C(=O)N(C)C1CCN(C)CC1.
What is the InChIKey of 4-[6-[4-[[2-(3-fluorocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is LPNBOPVYUQJQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O3S/c1-34-8-6-22(7-9-34)35(2)29(37)23-5-4-19(13-26(23)38-3)24-15-31-16-25(33-24)27-14-21(17-39-27)32-28(36)12-18-10-20(30)11-18/h4-5,13-18,20,22H,6-12H2,1-3H3,(H,32,36).
What are the key properties of 4-[6-[4-[[2-(3-fluorocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[6-[4-[[2-(3-fluorocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 551.69 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[[2-(3-fluorocyclobutyl)acetyl]amino]thiophen-2-yl]pyrazin-2-yl]-2-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 170178172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).