6-[(3aS,6aR)-5-(cyclopropylmethyl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C18H18F2N4O3S — CID 125247610

IUPAC6-[(3aS,6aR)-5-(cyclopropylmethyl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cn2c(=O)c(C(=O)N3C[C@@]4(F)CN(CC5CC5)C(=O)[C@@]4(F)C3)cnc2s1
InChIInChI=1S/C18H18F2N4O3S/c1-10-5-24-14(26)12(4-21-16(24)28-10)13(25)23-8-17(19)7-22(6-11-2-3-11)15(27)18(17,20)9-23/h4-5,11H,2-3,6-9H2,1H3/t17-,18-/m0/s1
InChIKeyZECOENCFQPLWAR-ROUUACIJSA-N
MW408.43 g/mol
LogP1.19
Rot. Bonds3

About 6-[(3aS,6aR)-5-(cyclopropylmethyl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-[(3aS,6aR)-5-(cyclopropylmethyl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 125247610) has the molecular formula C18H18F2N4O3S and a molecular weight of 408.43 g/mol. Its IUPAC name is 6-[(3aS,6aR)-5-(cyclopropylmethyl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-[(3aS,6aR)-5-(cyclopropylmethyl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID125247610
Molecular FormulaC18H18F2N4O3S
Molecular Weight408.43 g/mol
Exact Mass408.11
IUPAC Name6-[(3aS,6aR)-5-(cyclopropylmethyl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cn2c(=O)c(C(=O)N3C[C@@]4(F)CN(CC5CC5)C(=O)[C@@]4(F)C3)cnc2s1
InChIInChI=1S/C18H18F2N4O3S/c1-10-5-24-14(26)12(4-21-16(24)28-10)13(25)23-8-17(19)7-22(6-11-2-3-11)15(27)18(17,20)9-23/h4-5,11H,2-3,6-9H2,1H3/t17-,18-/m0/s1
InChIKeyZECOENCFQPLWAR-ROUUACIJSA-N
XLogP1.19
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(3aS,6aR)-5-(cyclopropylmethyl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one with MolForge

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Related Compounds

2-methyl-6-(pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 126470982
N-ethoxy-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126469740
2-methyl-N-[2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 18573669
6-[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 97158825
(3S)-2-(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136580771
N-[(2-chlorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 7260694
2-(cyclopropylmethyl)-9-(4-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72859362
ethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22397189
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 7266736
7-(cyclopropylmethyl)-2-(2-methoxypyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45237711
(5R)-7-(cyclopropylmethyl)-2-(2-propoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97129129
7-(cyclopropylmethyl)-2-(2-propoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72882284

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6aR)-5-(cyclopropylmethyl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-[(3aS,6aR)-5-(cyclopropylmethyl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 125247610) is 6-[(3aS,6aR)-5-(cyclopropylmethyl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-[(3aS,6aR)-5-(cyclopropylmethyl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-[(3aS,6aR)-5-(cyclopropylmethyl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1cn2c(=O)c(C(=O)N3C[C@@]4(F)CN(CC5CC5)C(=O)[C@@]4(F)C3)cnc2s1.
What is the InChIKey of 6-[(3aS,6aR)-5-(cyclopropylmethyl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZECOENCFQPLWAR-ROUUACIJSA-N. The full InChI is InChI=1S/C18H18F2N4O3S/c1-10-5-24-14(26)12(4-21-16(24)28-10)13(25)23-8-17(19)7-22(6-11-2-3-11)15(27)18(17,20)9-23/h4-5,11H,2-3,6-9H2,1H3/t17-,18-/m0/s1.
What are the key properties of 6-[(3aS,6aR)-5-(cyclopropylmethyl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-[(3aS,6aR)-5-(cyclopropylmethyl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 408.43 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,6aR)-5-(cyclopropylmethyl)-3a,6a-difluoro-4-oxo-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 125247610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).