5-[[(3-fluorophenyl)-[1-[[2-[4-(methanesulfonamido)phenoxy]-4-methylpyrimidin-5-yl]methyl]piperidin-4-yl]carbamoyl]amino]pyridine-2-carboxamide

C31H33FN8O5S — CID 57394635

IUPAC5-[[(3-fluorophenyl)-[1-[[2-[4-(methanesulfonamido)phenoxy]-4-methylpyrimidin-5-yl]methyl]piperidin-4-yl]carbamoyl]amino]pyridine-2-carboxamide
SMILESCc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ncc1CN1CCC(N(C(=O)Nc2ccc(C(N)=O)nc2)c2cccc(F)c2)CC1
InChIInChI=1S/C31H33FN8O5S/c1-20-21(17-35-30(36-20)45-27-9-6-23(7-10-27)38-46(2,43)44)19-39-14-12-25(13-15-39)40(26-5-3-4-22(32)16-26)31(42)37-24-8-11-28(29(33)41)34-18-24/h3-11,16-18,25,38H,12-15,19H2,1-2H3,(H2,33,41)(H,37,42)
InChIKeyILULJODARZKKCY-UHFFFAOYSA-N
MW648.72 g/mol
LogP4.28
Rot. Bonds10

About 5-[[(3-fluorophenyl)-[1-[[2-[4-(methanesulfonamido)phenoxy]-4-methylpyrimidin-5-yl]methyl]piperidin-4-yl]carbamoyl]amino]pyridine-2-carboxamide

5-[[(3-fluorophenyl)-[1-[[2-[4-(methanesulfonamido)phenoxy]-4-methylpyrimidin-5-yl]methyl]piperidin-4-yl]carbamoyl]amino]pyridine-2-carboxamide (PubChem CID 57394635) has the molecular formula C31H33FN8O5S and a molecular weight of 648.72 g/mol. Its IUPAC name is 5-[[(3-fluorophenyl)-[1-[[2-[4-(methanesulfonamido)phenoxy]-4-methylpyrimidin-5-yl]methyl]piperidin-4-yl]carbamoyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(3-fluorophenyl)-[1-[[2-[4-(methanesulfonamido)phenoxy]-4-methylpyrimidin-5-yl]methyl]piperidin-4-yl]carbamoyl]amino]pyridine-2-carboxamide
PubChem CID57394635
Molecular FormulaC31H33FN8O5S
Molecular Weight648.72 g/mol
Exact Mass648.23
IUPAC Name5-[[(3-fluorophenyl)-[1-[[2-[4-(methanesulfonamido)phenoxy]-4-methylpyrimidin-5-yl]methyl]piperidin-4-yl]carbamoyl]amino]pyridine-2-carboxamide
SMILESCc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ncc1CN1CCC(N(C(=O)Nc2ccc(C(N)=O)nc2)c2cccc(F)c2)CC1
InChIInChI=1S/C31H33FN8O5S/c1-20-21(17-35-30(36-20)45-27-9-6-23(7-10-27)38-46(2,43)44)19-39-14-12-25(13-15-39)40(26-5-3-4-22(32)16-26)31(42)37-24-8-11-28(29(33)41)34-18-24/h3-11,16-18,25,38H,12-15,19H2,1-2H3,(H2,33,41)(H,37,42)
InChIKeyILULJODARZKKCY-UHFFFAOYSA-N
XLogP4.28
TPSA172.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.72
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3-fluorophenyl)-[1-[[2-[4-(methanesulfonamido)phenoxy]-4-methylpyrimidin-5-yl]methyl]piperidin-4-yl]carbamoyl]amino]pyridine-2-carboxamide?
The IUPAC name of 5-[[(3-fluorophenyl)-[1-[[2-[4-(methanesulfonamido)phenoxy]-4-methylpyrimidin-5-yl]methyl]piperidin-4-yl]carbamoyl]amino]pyridine-2-carboxamide (CID 57394635) is 5-[[(3-fluorophenyl)-[1-[[2-[4-(methanesulfonamido)phenoxy]-4-methylpyrimidin-5-yl]methyl]piperidin-4-yl]carbamoyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[(3-fluorophenyl)-[1-[[2-[4-(methanesulfonamido)phenoxy]-4-methylpyrimidin-5-yl]methyl]piperidin-4-yl]carbamoyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 5-[[(3-fluorophenyl)-[1-[[2-[4-(methanesulfonamido)phenoxy]-4-methylpyrimidin-5-yl]methyl]piperidin-4-yl]carbamoyl]amino]pyridine-2-carboxamide is Cc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ncc1CN1CCC(N(C(=O)Nc2ccc(C(N)=O)nc2)c2cccc(F)c2)CC1.
What is the InChIKey of 5-[[(3-fluorophenyl)-[1-[[2-[4-(methanesulfonamido)phenoxy]-4-methylpyrimidin-5-yl]methyl]piperidin-4-yl]carbamoyl]amino]pyridine-2-carboxamide?
The InChIKey is ILULJODARZKKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN8O5S/c1-20-21(17-35-30(36-20)45-27-9-6-23(7-10-27)38-46(2,43)44)19-39-14-12-25(13-15-39)40(26-5-3-4-22(32)16-26)31(42)37-24-8-11-28(29(33)41)34-18-24/h3-11,16-18,25,38H,12-15,19H2,1-2H3,(H2,33,41)(H,37,42).
What are the key properties of 5-[[(3-fluorophenyl)-[1-[[2-[4-(methanesulfonamido)phenoxy]-4-methylpyrimidin-5-yl]methyl]piperidin-4-yl]carbamoyl]amino]pyridine-2-carboxamide?
5-[[(3-fluorophenyl)-[1-[[2-[4-(methanesulfonamido)phenoxy]-4-methylpyrimidin-5-yl]methyl]piperidin-4-yl]carbamoyl]amino]pyridine-2-carboxamide has a molecular weight of 648.72 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-fluorophenyl)-[1-[[2-[4-(methanesulfonamido)phenoxy]-4-methylpyrimidin-5-yl]methyl]piperidin-4-yl]carbamoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 57394635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).