5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide

C23H31ClFN7O — CID 88569779

IUPAC5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C4CCN(C)CC4)CC3)c(F)c2)nc1Cl
InChIInChI=1S/C23H31ClFN7O/c1-3-18-21(24)29-23(20(28-18)22(26)33)27-15-4-5-19(17(25)14-15)32-12-10-31(11-13-32)16-6-8-30(2)9-7-16/h4-5,14,16H,3,6-13H2,1-2H3,(H2,26,33)(H,27,29)
InChIKeyBDHRSGWWJUOCTJ-UHFFFAOYSA-N
MW476.00 g/mol
LogP2.89
Rot. Bonds6

About 5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide

5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide (PubChem CID 88569779) has the molecular formula C23H31ClFN7O and a molecular weight of 476.00 g/mol. Its IUPAC name is 5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide
PubChem CID88569779
Molecular FormulaC23H31ClFN7O
Molecular Weight476.00 g/mol
Exact Mass475.23
IUPAC Name5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C4CCN(C)CC4)CC3)c(F)c2)nc1Cl
InChIInChI=1S/C23H31ClFN7O/c1-3-18-21(24)29-23(20(28-18)22(26)33)27-15-4-5-19(17(25)14-15)32-12-10-31(11-13-32)16-6-8-30(2)9-7-16/h4-5,14,16H,3,6-13H2,1-2H3,(H2,26,33)(H,27,29)
InChIKeyBDHRSGWWJUOCTJ-UHFFFAOYSA-N
XLogP2.89
TPSA90.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide?
The IUPAC name of 5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide (CID 88569779) is 5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide?
The canonical SMILES for 5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C4CCN(C)CC4)CC3)c(F)c2)nc1Cl.
What is the InChIKey of 5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide?
The InChIKey is BDHRSGWWJUOCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClFN7O/c1-3-18-21(24)29-23(20(28-18)22(26)33)27-15-4-5-19(17(25)14-15)32-12-10-31(11-13-32)16-6-8-30(2)9-7-16/h4-5,14,16H,3,6-13H2,1-2H3,(H2,26,33)(H,27,29).
What are the key properties of 5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide?
5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide has a molecular weight of 476.00 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 88569779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).