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

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

5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide (PubChem CID 159103982) has the molecular formula C33H40FN7O2 and a molecular weight of 585.73 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)anilino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name	5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
PubChem CID	159103982
Molecular Formula	C33H40FN7O2
Molecular Weight	585.73 g/mol
Exact Mass	585.32
IUPAC Name	5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
SMILES	C[C@@H]1[C@H](CC(=O)c2ccc(C3CC3)cc2F)CCCN1c1cnc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChI	InChI=1S/C33H40FN7O2/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)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
InChIKey	KDQJTACPMDQARM-GGAORHGYSA-N
XLogP	4.97
TPSA	107.69 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

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)anilino]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)anilino]pyrazine-2-carboxamide (CID 159103982) is 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]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)anilino]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)anilino]pyrazine-2-carboxamide is C[C@@H]1[C@H](CC(=O)c2ccc(C3CC3)cc2F)CCCN1c1cnc(C(N)=O)c(Nc2ccc(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)anilino]pyrazine-2-carboxamide?

The InChIKey is KDQJTACPMDQARM-GGAORHGYSA-N. The full InChI is InChI=1S/C33H40FN7O2/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)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)anilino]pyrazine-2-carboxamide?

5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide has a molecular weight of 585.73 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 159103982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).