5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrazine-2-carboxamide

C33H40FN7O4S — CID 157445750

IUPAC5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrazine-2-carboxamide
SMILESC[C@@H]1[C@H](CC(=O)c2ccc(C3CC3)cc2F)CCCN1c1cnc(C(N)=O)c(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C33H40FN7O4S/c1-21-23(19-29(42)27-12-7-24(18-28(27)34)22-5-6-22)4-3-13-41(21)30-20-36-31(32(35)43)33(38-30)37-25-8-10-26(11-9-25)46(44,45)40-16-14-39(2)15-17-40/h7-12,18,20-23H,3-6,13-17,19H2,1-2H3,(H2,35,43)(H,37,38)/t21-,23+/m1/s1
InChIKeyBSEVOOWZEVYBLO-GGAORHGYSA-N
MW649.79 g/mol
LogP4.15
Rot. Bonds10

About 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrazine-2-carboxamide

5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrazine-2-carboxamide (PubChem CID 157445750) has the molecular formula C33H40FN7O4S and a molecular weight of 649.79 g/mol. Its IUPAC name is 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrazine-2-carboxamide
PubChem CID157445750
Molecular FormulaC33H40FN7O4S
Molecular Weight649.79 g/mol
Exact Mass649.28
IUPAC Name5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrazine-2-carboxamide
SMILESC[C@@H]1[C@H](CC(=O)c2ccc(C3CC3)cc2F)CCCN1c1cnc(C(N)=O)c(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C33H40FN7O4S/c1-21-23(19-29(42)27-12-7-24(18-28(27)34)22-5-6-22)4-3-13-41(21)30-20-36-31(32(35)43)33(38-30)37-25-8-10-26(11-9-25)46(44,45)40-16-14-39(2)15-17-40/h7-12,18,20-23H,3-6,13-17,19H2,1-2H3,(H2,35,43)(H,37,38)/t21-,23+/m1/s1
InChIKeyBSEVOOWZEVYBLO-GGAORHGYSA-N
XLogP4.15
TPSA141.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.79
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrazine-2-carboxamide?
The IUPAC name of 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrazine-2-carboxamide (CID 157445750) is 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrazine-2-carboxamide?
The canonical SMILES for 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrazine-2-carboxamide is C[C@@H]1[C@H](CC(=O)c2ccc(C3CC3)cc2F)CCCN1c1cnc(C(N)=O)c(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n1.
What is the InChIKey of 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrazine-2-carboxamide?
The InChIKey is BSEVOOWZEVYBLO-GGAORHGYSA-N. The full InChI is InChI=1S/C33H40FN7O4S/c1-21-23(19-29(42)27-12-7-24(18-28(27)34)22-5-6-22)4-3-13-41(21)30-20-36-31(32(35)43)33(38-30)37-25-8-10-26(11-9-25)46(44,45)40-16-14-39(2)15-17-40/h7-12,18,20-23H,3-6,13-17,19H2,1-2H3,(H2,35,43)(H,37,38)/t21-,23+/m1/s1.
What are the key properties of 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrazine-2-carboxamide?
5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrazine-2-carboxamide has a molecular weight of 649.79 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrazine-2-carboxamide is sourced from PubChem (CID 157445750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).