ethyl (9aS)-2-[(2,4-difluorophenyl)methyl]-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazin-2-yl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate

C34H29F2N5O4 — CID 18442008

IUPACethyl (9aS)-2-[(2,4-difluorophenyl)methyl]-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazin-2-yl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(F)cc2F)nc2c(c1-c1cnc(C(=O)N[C@@H]3CCc4ccccc43)cn1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C34H29F2N5O4/c1-2-45-34(44)29-24(14-19-9-11-20(35)15-22(19)36)39-31-27-8-5-13-41(27)33(43)30(31)28(29)25-16-38-26(17-37-25)32(42)40-23-12-10-18-6-3-4-7-21(18)23/h3-4,6-7,9,11,15-17,23,27H,2,5,8,10,12-14H2,1H3,(H,40,42)/t23-,27+/m1/s1
InChIKeyRJIUBQHPKRMFNB-KCWPFWIISA-N
MW609.63 g/mol
LogP5.29
Rot. Bonds7

About ethyl (9aS)-2-[(2,4-difluorophenyl)methyl]-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazin-2-yl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate

ethyl (9aS)-2-[(2,4-difluorophenyl)methyl]-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazin-2-yl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate (PubChem CID 18442008) has the molecular formula C34H29F2N5O4 and a molecular weight of 609.63 g/mol. Its IUPAC name is ethyl (9aS)-2-[(2,4-difluorophenyl)methyl]-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazin-2-yl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl (9aS)-2-[(2,4-difluorophenyl)methyl]-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazin-2-yl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
PubChem CID18442008
Molecular FormulaC34H29F2N5O4
Molecular Weight609.63 g/mol
Exact Mass609.22
IUPAC Nameethyl (9aS)-2-[(2,4-difluorophenyl)methyl]-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazin-2-yl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(F)cc2F)nc2c(c1-c1cnc(C(=O)N[C@@H]3CCc4ccccc43)cn1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C34H29F2N5O4/c1-2-45-34(44)29-24(14-19-9-11-20(35)15-22(19)36)39-31-27-8-5-13-41(27)33(43)30(31)28(29)25-16-38-26(17-37-25)32(42)40-23-12-10-18-6-3-4-7-21(18)23/h3-4,6-7,9,11,15-17,23,27H,2,5,8,10,12-14H2,1H3,(H,40,42)/t23-,27+/m1/s1
InChIKeyRJIUBQHPKRMFNB-KCWPFWIISA-N
XLogP5.29
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (9aS)-2-[(2,4-difluorophenyl)methyl]-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazin-2-yl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (9aS)-2-[(2,4-difluorophenyl)methyl]-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazin-2-yl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The IUPAC name of ethyl (9aS)-2-[(2,4-difluorophenyl)methyl]-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazin-2-yl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate (CID 18442008) is ethyl (9aS)-2-[(2,4-difluorophenyl)methyl]-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazin-2-yl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate.
What is the SMILES notation for ethyl (9aS)-2-[(2,4-difluorophenyl)methyl]-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazin-2-yl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The canonical SMILES for ethyl (9aS)-2-[(2,4-difluorophenyl)methyl]-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazin-2-yl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate is CCOC(=O)c1c(Cc2ccc(F)cc2F)nc2c(c1-c1cnc(C(=O)N[C@@H]3CCc4ccccc43)cn1)C(=O)N1CCC[C@@H]21.
What is the InChIKey of ethyl (9aS)-2-[(2,4-difluorophenyl)methyl]-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazin-2-yl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The InChIKey is RJIUBQHPKRMFNB-KCWPFWIISA-N. The full InChI is InChI=1S/C34H29F2N5O4/c1-2-45-34(44)29-24(14-19-9-11-20(35)15-22(19)36)39-31-27-8-5-13-41(27)33(43)30(31)28(29)25-16-38-26(17-37-25)32(42)40-23-12-10-18-6-3-4-7-21(18)23/h3-4,6-7,9,11,15-17,23,27H,2,5,8,10,12-14H2,1H3,(H,40,42)/t23-,27+/m1/s1.
What are the key properties of ethyl (9aS)-2-[(2,4-difluorophenyl)methyl]-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazin-2-yl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
ethyl (9aS)-2-[(2,4-difluorophenyl)methyl]-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazin-2-yl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate has a molecular weight of 609.63 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9aS)-2-[(2,4-difluorophenyl)methyl]-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazin-2-yl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate is sourced from PubChem (CID 18442008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).