N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]formamide;7-methoxy-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C27H40F2N10O4 — CID 178147371

IUPACN-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]formamide;7-methoxy-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCOc1cnc(NC(=O)N(C)C2CN(c3nccc(NC=O)n3)CCC2(F)F)cn1.COC1CC2CN(C)CCN2C1
InChIInChI=1S/C18H22F2N8O3.C9H18N2O/c1-3-31-15-9-22-14(8-23-15)26-17(30)27(2)12-10-28(7-5-18(12,19)20)16-21-6-4-13(25-16)24-11-29;1-10-3-4-11-7-9(12-2)5-8(11)6-10/h4,6,8-9,11-12H,3,5,7,10H2,1-2H3,(H,22,26,30)(H,21,24,25,29);8-9H,3-7H2,1-2H3
InChIKeyUDQYDNDJWDQQQE-UHFFFAOYSA-N
MW606.68 g/mol
LogP1.63
Rot. Bonds8

About N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]formamide;7-methoxy-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]formamide;7-methoxy-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 178147371) has the molecular formula C27H40F2N10O4 and a molecular weight of 606.68 g/mol. Its IUPAC name is N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]formamide;7-methoxy-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound NameN-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]formamide;7-methoxy-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID178147371
Molecular FormulaC27H40F2N10O4
Molecular Weight606.68 g/mol
Exact Mass606.32
IUPAC NameN-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]formamide;7-methoxy-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCOc1cnc(NC(=O)N(C)C2CN(c3nccc(NC=O)n3)CCC2(F)F)cn1.COC1CC2CN(C)CCN2C1
InChIInChI=1S/C18H22F2N8O3.C9H18N2O/c1-3-31-15-9-22-14(8-23-15)26-17(30)27(2)12-10-28(7-5-18(12,19)20)16-21-6-4-13(25-16)24-11-29;1-10-3-4-11-7-9(12-2)5-8(11)6-10/h4,6,8-9,11-12H,3,5,7,10H2,1-2H3,(H,22,26,30)(H,21,24,25,29);8-9H,3-7H2,1-2H3
InChIKeyUDQYDNDJWDQQQE-UHFFFAOYSA-N
XLogP1.63
TPSA141.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]formamide;7-methoxy-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]formamide;7-methoxy-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]formamide;7-methoxy-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 178147371) is N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]formamide;7-methoxy-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]formamide;7-methoxy-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]formamide;7-methoxy-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CCOc1cnc(NC(=O)N(C)C2CN(c3nccc(NC=O)n3)CCC2(F)F)cn1.COC1CC2CN(C)CCN2C1.
What is the InChIKey of N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]formamide;7-methoxy-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is UDQYDNDJWDQQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N8O3.C9H18N2O/c1-3-31-15-9-22-14(8-23-15)26-17(30)27(2)12-10-28(7-5-18(12,19)20)16-21-6-4-13(25-16)24-11-29;1-10-3-4-11-7-9(12-2)5-8(11)6-10/h4,6,8-9,11-12H,3,5,7,10H2,1-2H3,(H,22,26,30)(H,21,24,25,29);8-9H,3-7H2,1-2H3.
What are the key properties of N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]formamide;7-methoxy-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]formamide;7-methoxy-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 606.68 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]formamide;7-methoxy-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 178147371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).