5-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide

C31H39N7O3 — CID 118115010

IUPAC5-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
SMILESCCOc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCN(C)CC5)cc4)n3)C2)cc1
InChIInChI=1S/C31H39N7O3/c1-3-41-26-12-8-23(9-13-26)31(40)35-25-5-4-16-38(20-25)27-19-33-28(29(32)39)30(36-27)34-24-10-6-21(7-11-24)22-14-17-37(2)18-15-22/h6-13,19,22,25H,3-5,14-18,20H2,1-2H3,(H2,32,39)(H,34,36)(H,35,40)/t25-/m1/s1
InChIKeyFIZUDTDTHGAGST-RUZDIDTESA-N
MW557.70 g/mol
LogP3.93
Rot. Bonds9

About 5-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide

5-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide (PubChem CID 118115010) has the molecular formula C31H39N7O3 and a molecular weight of 557.70 g/mol. Its IUPAC name is 5-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
PubChem CID118115010
Molecular FormulaC31H39N7O3
Molecular Weight557.70 g/mol
Exact Mass557.31
IUPAC Name5-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
SMILESCCOc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCN(C)CC5)cc4)n3)C2)cc1
InChIInChI=1S/C31H39N7O3/c1-3-41-26-12-8-23(9-13-26)31(40)35-25-5-4-16-38(20-25)27-19-33-28(29(32)39)30(36-27)34-24-10-6-21(7-11-24)22-14-17-37(2)18-15-22/h6-13,19,22,25H,3-5,14-18,20H2,1-2H3,(H2,32,39)(H,34,36)(H,35,40)/t25-/m1/s1
InChIKeyFIZUDTDTHGAGST-RUZDIDTESA-N
XLogP3.93
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?
The IUPAC name of 5-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide (CID 118115010) is 5-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?
The canonical SMILES for 5-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide is CCOc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCN(C)CC5)cc4)n3)C2)cc1.
What is the InChIKey of 5-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?
The InChIKey is FIZUDTDTHGAGST-RUZDIDTESA-N. The full InChI is InChI=1S/C31H39N7O3/c1-3-41-26-12-8-23(9-13-26)31(40)35-25-5-4-16-38(20-25)27-19-33-28(29(32)39)30(36-27)34-24-10-6-21(7-11-24)22-14-17-37(2)18-15-22/h6-13,19,22,25H,3-5,14-18,20H2,1-2H3,(H2,32,39)(H,34,36)(H,35,40)/t25-/m1/s1.
What are the key properties of 5-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?
5-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide has a molecular weight of 557.70 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 118115010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).