[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate

C34H38FN7O5S — CID 53476281

IUPAC[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OCC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1
InChIInChI=1S/C34H38FN7O5S/c1-20(2)31(36)33(44)46-19-30(43)42-13-11-41(12-14-42)18-21-3-7-25(38-17-21)29-16-26-32(48-29)28(9-10-37-26)47-27-8-6-23(15-24(27)35)40-34(45)39-22-4-5-22/h3,6-10,15-17,20,22,31H,4-5,11-14,18-19,36H2,1-2H3,(H2,39,40,45)
InChIKeyIZMVYXCZWXIDDF-UHFFFAOYSA-N
MW675.79 g/mol
LogP4.74
Rot. Bonds11

About [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate

[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate (PubChem CID 53476281) has the molecular formula C34H38FN7O5S and a molecular weight of 675.79 g/mol. Its IUPAC name is [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[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)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate
PubChem CID53476281
Molecular FormulaC34H38FN7O5S
Molecular Weight675.79 g/mol
Exact Mass675.26
IUPAC Name[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OCC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1
InChIInChI=1S/C34H38FN7O5S/c1-20(2)31(36)33(44)46-19-30(43)42-13-11-41(12-14-42)18-21-3-7-25(38-17-21)29-16-26-32(48-29)28(9-10-37-26)47-27-8-6-23(15-24(27)35)40-34(45)39-22-4-5-22/h3,6-10,15-17,20,22,31H,4-5,11-14,18-19,36H2,1-2H3,(H2,39,40,45)
InChIKeyIZMVYXCZWXIDDF-UHFFFAOYSA-N
XLogP4.74
TPSA152.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.79
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[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)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate (CID 53476281) is [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[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)-2-fluorophenoxy]thieno[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)-2-fluorophenoxy]thieno[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(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1.
What is the InChIKey of [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate?
The InChIKey is IZMVYXCZWXIDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O5S/c1-20(2)31(36)33(44)46-19-30(43)42-13-11-41(12-14-42)18-21-3-7-25(38-17-21)29-16-26-32(48-29)28(9-10-37-26)47-27-8-6-23(15-24(27)35)40-34(45)39-22-4-5-22/h3,6-10,15-17,20,22,31H,4-5,11-14,18-19,36H2,1-2H3,(H2,39,40,45).
What are the key properties of [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate?
[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate has a molecular weight of 675.79 g/mol, XLogP of 4.74, 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)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 53476281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).