methyl 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate

C30H39FN4O5S — CID 54589148

IUPACmethyl 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate
SMILESCCCc1cnc(N2CCC(C3Cc4cc(C5=CCN(S(=O)(=O)CCCC(=O)OC)CC5)cc(F)c4O3)CC2)nc1
InChIInChI=1S/C30H39FN4O5S/c1-3-5-21-19-32-30(33-20-21)34-11-7-23(8-12-34)27-18-25-16-24(17-26(31)29(25)40-27)22-9-13-35(14-10-22)41(37,38)15-4-6-28(36)39-2/h9,16-17,19-20,23,27H,3-8,10-15,18H2,1-2H3
InChIKeyQWFKILHCVVDEDQ-UHFFFAOYSA-N
MW586.73 g/mol
LogP4.16
Rot. Bonds10

About methyl 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate

methyl 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate (PubChem CID 54589148) has the molecular formula C30H39FN4O5S and a molecular weight of 586.73 g/mol. Its IUPAC name is methyl 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate
PubChem CID54589148
Molecular FormulaC30H39FN4O5S
Molecular Weight586.73 g/mol
Exact Mass586.26
IUPAC Namemethyl 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate
SMILESCCCc1cnc(N2CCC(C3Cc4cc(C5=CCN(S(=O)(=O)CCCC(=O)OC)CC5)cc(F)c4O3)CC2)nc1
InChIInChI=1S/C30H39FN4O5S/c1-3-5-21-19-32-30(33-20-21)34-11-7-23(8-12-34)27-18-25-16-24(17-26(31)29(25)40-27)22-9-13-35(14-10-22)41(37,38)15-4-6-28(36)39-2/h9,16-17,19-20,23,27H,3-8,10-15,18H2,1-2H3
InChIKeyQWFKILHCVVDEDQ-UHFFFAOYSA-N
XLogP4.16
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate?
The IUPAC name of methyl 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate (CID 54589148) is methyl 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate.
What is the SMILES notation for methyl 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate?
The canonical SMILES for methyl 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate is CCCc1cnc(N2CCC(C3Cc4cc(C5=CCN(S(=O)(=O)CCCC(=O)OC)CC5)cc(F)c4O3)CC2)nc1.
What is the InChIKey of methyl 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate?
The InChIKey is QWFKILHCVVDEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN4O5S/c1-3-5-21-19-32-30(33-20-21)34-11-7-23(8-12-34)27-18-25-16-24(17-26(31)29(25)40-27)22-9-13-35(14-10-22)41(37,38)15-4-6-28(36)39-2/h9,16-17,19-20,23,27H,3-8,10-15,18H2,1-2H3.
What are the key properties of methyl 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate?
methyl 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate has a molecular weight of 586.73 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate is sourced from PubChem (CID 54589148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).