[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-6-fluoro-5-methylcyclohexa-1,3-dien-1-yl]oxythieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate

C35H42FN7O5S — CID 123343997

About [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-6-fluoro-5-methylcyclohexa-1,3-dien-1-yl]oxythieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate

[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-6-fluoro-5-methylcyclohexa-1,3-dien-1-yl]oxythieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate (PubChem CID 123343997) has the molecular formula C35H42FN7O5S and a molecular weight of 691.83 g/mol. Its IUPAC name is [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-6-fluoro-5-methylcyclohexa-1,3-dien-1-yl]oxythieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-6-fluoro-5-methylcyclohexa-1,3-dien-1-yl]oxythieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate
• PubChem CID: 123343997
• Molecular Formula: C35H42FN7O5S
• Molecular Weight: 691.83 g/mol
• Exact Mass: 691.30
• IUPAC Name: [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-6-fluoro-5-methylcyclohexa-1,3-dien-1-yl]oxythieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate
• SMILES: CC(C)C(N)C(=O)OCC(=O)N1CCN(Cc2ccc(-c3cc4nccc(OC5=CC=C(NC(=O)NC6CC6)C(C)C5F)c4s3)nc2)CC1
• InChI: InChI=1S/C35H42FN7O5S/c1-20(2)32(37)34(45)47-19-30(44)43-14-12-42(13-15-43)18-22-4-7-25(39-17-22)29-16-26-33(49-29)28(10-11-38-26)48-27-9-8-24(21(3)31(27)36)41-35(46)40-23-5-6-23/h4,7-11,16-17,20-21,23,31-32H,5-6,12-15,18-19,37H2,1-3H3,(H2,40,41,46)
• InChIKey: VIUBPPGUNIXJJG-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 152.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.83
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-6-fluoro-5-methylcyclohexa-1,3-dien-1-yl]oxythieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate?

The IUPAC name of [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-6-fluoro-5-methylcyclohexa-1,3-dien-1-yl]oxythieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate (CID 123343997) is [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-6-fluoro-5-methylcyclohexa-1,3-dien-1-yl]oxythieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate.

What is the SMILES notation for [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-6-fluoro-5-methylcyclohexa-1,3-dien-1-yl]oxythieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate?

The canonical SMILES for [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-6-fluoro-5-methylcyclohexa-1,3-dien-1-yl]oxythieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OCC(=O)N1CCN(Cc2ccc(-c3cc4nccc(OC5=CC=C(NC(=O)NC6CC6)C(C)C5F)c4s3)nc2)CC1.

What is the InChIKey of [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-6-fluoro-5-methylcyclohexa-1,3-dien-1-yl]oxythieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate?

The InChIKey is VIUBPPGUNIXJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN7O5S/c1-20(2)32(37)34(45)47-19-30(44)43-14-12-42(13-15-43)18-22-4-7-25(39-17-22)29-16-26-33(49-29)28(10-11-38-26)48-27-9-8-24(21(3)31(27)36)41-35(46)40-23-5-6-23/h4,7-11,16-17,20-21,23,31-32H,5-6,12-15,18-19,37H2,1-3H3,(H2,40,41,46).

What are the key properties of [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-6-fluoro-5-methylcyclohexa-1,3-dien-1-yl]oxythieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate?

[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-6-fluoro-5-methylcyclohexa-1,3-dien-1-yl]oxythieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate has a molecular weight of 691.83 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-6-fluoro-5-methylcyclohexa-1,3-dien-1-yl]oxythieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 123343997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).