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

C31H31FN6O5S — CID 67441803

IUPAC[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1
InChIInChI=1S/C31H31FN6O5S/c1-19(39)42-18-29(40)38-12-10-37(11-13-38)17-20-2-6-24(34-16-20)28-15-25-30(44-28)27(8-9-33-25)43-26-7-5-22(14-23(26)32)36-31(41)35-21-3-4-21/h2,5-9,14-16,21H,3-4,10-13,17-18H2,1H3,(H2,35,36,41)
InChIKeyNTXMWGNPIFDYDK-UHFFFAOYSA-N
MW618.69 g/mol
LogP4.78
Rot. Bonds9

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

[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] acetate (PubChem CID 67441803) has the molecular formula C31H31FN6O5S and a molecular weight of 618.69 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] acetate.

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] acetate
PubChem CID67441803
Molecular FormulaC31H31FN6O5S
Molecular Weight618.69 g/mol
Exact Mass618.21
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] acetate
SMILESCC(=O)OCC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1
InChIInChI=1S/C31H31FN6O5S/c1-19(39)42-18-29(40)38-12-10-37(11-13-38)17-20-2-6-24(34-16-20)28-15-25-30(44-28)27(8-9-33-25)43-26-7-5-22(14-23(26)32)36-31(41)35-21-3-4-21/h2,5-9,14-16,21H,3-4,10-13,17-18H2,1H3,(H2,35,36,41)
InChIKeyNTXMWGNPIFDYDK-UHFFFAOYSA-N
XLogP4.78
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.69
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] acetate 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] acetate?
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] acetate (CID 67441803) is [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] acetate.
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] acetate?
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] acetate is CC(=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] acetate?
The InChIKey is NTXMWGNPIFDYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O5S/c1-19(39)42-18-29(40)38-12-10-37(11-13-38)17-20-2-6-24(34-16-20)28-15-25-30(44-28)27(8-9-33-25)43-26-7-5-22(14-23(26)32)36-31(41)35-21-3-4-21/h2,5-9,14-16,21H,3-4,10-13,17-18H2,1H3,(H2,35,36,41).
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] acetate?
[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] acetate has a molecular weight of 618.69 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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] acetate is sourced from PubChem (CID 67441803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).