4,5-dichloro-N-[(6R)-6-ethyl-6-methyl-5-[(3S)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-thiazole-2-carboxamide

C21H27Cl2N7O2S — CID 145493450

IUPAC4,5-dichloro-N-[(6R)-6-ethyl-6-methyl-5-[(3S)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-thiazole-2-carboxamide
SMILESCC[C@]1(C)c2[nH]nc(NC(=O)c3nc(Cl)c(Cl)s3)c2CN1C(=O)N1CC2CCCN2C[C@@H]1C
InChIInChI=1S/C21H27Cl2N7O2S/c1-4-21(3)14-13(17(27-26-14)25-18(31)19-24-15(22)16(23)33-19)10-30(21)20(32)29-9-12-6-5-7-28(12)8-11(29)2/h11-12H,4-10H2,1-3H3,(H2,25,26,27,31)/t11-,12?,21+/m0/s1
InChIKeyUXMOLBBGHDWQQS-HQVIFRIQSA-N
MW512.47 g/mol
LogP4.15
Rot. Bonds3

About 4,5-dichloro-N-[(6R)-6-ethyl-6-methyl-5-[(3S)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-thiazole-2-carboxamide

4,5-dichloro-N-[(6R)-6-ethyl-6-methyl-5-[(3S)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-thiazole-2-carboxamide (PubChem CID 145493450) has the molecular formula C21H27Cl2N7O2S and a molecular weight of 512.47 g/mol. Its IUPAC name is 4,5-dichloro-N-[(6R)-6-ethyl-6-methyl-5-[(3S)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[(6R)-6-ethyl-6-methyl-5-[(3S)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-thiazole-2-carboxamide
PubChem CID145493450
Molecular FormulaC21H27Cl2N7O2S
Molecular Weight512.47 g/mol
Exact Mass511.13
IUPAC Name4,5-dichloro-N-[(6R)-6-ethyl-6-methyl-5-[(3S)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-thiazole-2-carboxamide
SMILESCC[C@]1(C)c2[nH]nc(NC(=O)c3nc(Cl)c(Cl)s3)c2CN1C(=O)N1CC2CCCN2C[C@@H]1C
InChIInChI=1S/C21H27Cl2N7O2S/c1-4-21(3)14-13(17(27-26-14)25-18(31)19-24-15(22)16(23)33-19)10-30(21)20(32)29-9-12-6-5-7-28(12)8-11(29)2/h11-12H,4-10H2,1-3H3,(H2,25,26,27,31)/t11-,12?,21+/m0/s1
InChIKeyUXMOLBBGHDWQQS-HQVIFRIQSA-N
XLogP4.15
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4,5-dichloro-N-[(6R)-6-ethyl-6-methyl-5-[(3S)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[(6R)-6-ethyl-6-methyl-5-[(3S)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[(6R)-6-ethyl-6-methyl-5-[(3S)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-thiazole-2-carboxamide (CID 145493450) is 4,5-dichloro-N-[(6R)-6-ethyl-6-methyl-5-[(3S)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[(6R)-6-ethyl-6-methyl-5-[(3S)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[(6R)-6-ethyl-6-methyl-5-[(3S)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-thiazole-2-carboxamide is CC[C@]1(C)c2[nH]nc(NC(=O)c3nc(Cl)c(Cl)s3)c2CN1C(=O)N1CC2CCCN2C[C@@H]1C.
What is the InChIKey of 4,5-dichloro-N-[(6R)-6-ethyl-6-methyl-5-[(3S)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is UXMOLBBGHDWQQS-HQVIFRIQSA-N. The full InChI is InChI=1S/C21H27Cl2N7O2S/c1-4-21(3)14-13(17(27-26-14)25-18(31)19-24-15(22)16(23)33-19)10-30(21)20(32)29-9-12-6-5-7-28(12)8-11(29)2/h11-12H,4-10H2,1-3H3,(H2,25,26,27,31)/t11-,12?,21+/m0/s1.
What are the key properties of 4,5-dichloro-N-[(6R)-6-ethyl-6-methyl-5-[(3S)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-thiazole-2-carboxamide?
4,5-dichloro-N-[(6R)-6-ethyl-6-methyl-5-[(3S)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 512.47 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[(6R)-6-ethyl-6-methyl-5-[(3S)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 145493450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).