(3aS,6aS)-5-(cyclopropylmethyl)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H22FN5O3 — CID 70778220

IUPAC(3aS,6aS)-5-(cyclopropylmethyl)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN(C)c1nc(N2C[C@H]3C(=O)N(CC4CC4)C[C@@]3(C(=O)O)C2)ncc1F
InChIInChI=1S/C17H22FN5O3/c1-21(2)13-12(18)5-19-16(20-13)23-7-11-14(24)22(6-10-3-4-10)8-17(11,9-23)15(25)26/h5,10-11H,3-4,6-9H2,1-2H3,(H,25,26)/t11-,17+/m0/s1
InChIKeyGKWZMMCKBCUXNV-APPDUMDISA-N
MW363.39 g/mol
LogP0.44
Rot. Bonds5

About (3aS,6aS)-5-(cyclopropylmethyl)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(cyclopropylmethyl)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 70778220) has the molecular formula C17H22FN5O3 and a molecular weight of 363.39 g/mol. Its IUPAC name is (3aS,6aS)-5-(cyclopropylmethyl)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(cyclopropylmethyl)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID70778220
Molecular FormulaC17H22FN5O3
Molecular Weight363.39 g/mol
Exact Mass363.17
IUPAC Name(3aS,6aS)-5-(cyclopropylmethyl)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN(C)c1nc(N2C[C@H]3C(=O)N(CC4CC4)C[C@@]3(C(=O)O)C2)ncc1F
InChIInChI=1S/C17H22FN5O3/c1-21(2)13-12(18)5-19-16(20-13)23-7-11-14(24)22(6-10-3-4-10)8-17(11,9-23)15(25)26/h5,10-11H,3-4,6-9H2,1-2H3,(H,25,26)/t11-,17+/m0/s1
InChIKeyGKWZMMCKBCUXNV-APPDUMDISA-N
XLogP0.44
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-5-(cyclopropylmethyl)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(cyclopropylmethyl)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(cyclopropylmethyl)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 70778220) is (3aS,6aS)-5-(cyclopropylmethyl)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(cyclopropylmethyl)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(cyclopropylmethyl)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CN(C)c1nc(N2C[C@H]3C(=O)N(CC4CC4)C[C@@]3(C(=O)O)C2)ncc1F.
What is the InChIKey of (3aS,6aS)-5-(cyclopropylmethyl)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is GKWZMMCKBCUXNV-APPDUMDISA-N. The full InChI is InChI=1S/C17H22FN5O3/c1-21(2)13-12(18)5-19-16(20-13)23-7-11-14(24)22(6-10-3-4-10)8-17(11,9-23)15(25)26/h5,10-11H,3-4,6-9H2,1-2H3,(H,25,26)/t11-,17+/m0/s1.
What are the key properties of (3aS,6aS)-5-(cyclopropylmethyl)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(cyclopropylmethyl)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 363.39 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(cyclopropylmethyl)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 70778220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).