(3aS,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C16H23FN4O — CID 98777189

IUPAC(3aS,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESFc1cnc(N2CC[C@@H]3[C@@H]2CCN3CC2CCOCC2)nc1
InChIInChI=1S/C16H23FN4O/c17-13-9-18-16(19-10-13)21-6-2-14-15(21)1-5-20(14)11-12-3-7-22-8-4-12/h9-10,12,14-15H,1-8,11H2/t14-,15+/m1/s1
InChIKeyGQTWSXMQMGKQPK-CABCVRRESA-N
MW306.38 g/mol
LogP1.70
Rot. Bonds3

About (3aS,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aS,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 98777189) has the molecular formula C16H23FN4O and a molecular weight of 306.38 g/mol. Its IUPAC name is (3aS,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID98777189
Molecular FormulaC16H23FN4O
Molecular Weight306.38 g/mol
Exact Mass306.19
IUPAC Name(3aS,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESFc1cnc(N2CC[C@@H]3[C@@H]2CCN3CC2CCOCC2)nc1
InChIInChI=1S/C16H23FN4O/c17-13-9-18-16(19-10-13)21-6-2-14-15(21)1-5-20(14)11-12-3-7-22-8-4-12/h9-10,12,14-15H,1-8,11H2/t14-,15+/m1/s1
InChIKeyGQTWSXMQMGKQPK-CABCVRRESA-N
XLogP1.70
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97423170
(4R,4aS,7aS)-6-(cyclopropylmethyl)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97423186
rel-(3aS,6aS)-1-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}octahydropyrrolo[3,4-b]pyrrole dihydrochloride
CID 70757799
(5R,9R)-2-(5-fluoropyrimidin-2-yl)-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane
CID 97475584
2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
CID 134689219
2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 20682337
(5R)-7-(5-fluoropyrimidin-2-yl)-2-(oxan-4-yl)-2,7-diazaspiro[4.5]decane
CID 69492853
7-(5-Fluoropyrimidin-2-yl)-2-(oxan-4-yl)-2,7-diazaspiro[4.5]decane
CID 77661371
(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 97377891
(3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 97377892
(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 97377893
1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
CID 97420473

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aS,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 98777189) is (3aS,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aS,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aS,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is Fc1cnc(N2CC[C@@H]3[C@@H]2CCN3CC2CCOCC2)nc1.
What is the InChIKey of (3aS,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is GQTWSXMQMGKQPK-CABCVRRESA-N. The full InChI is InChI=1S/C16H23FN4O/c17-13-9-18-16(19-10-13)21-6-2-14-15(21)1-5-20(14)11-12-3-7-22-8-4-12/h9-10,12,14-15H,1-8,11H2/t14-,15+/m1/s1.
What are the key properties of (3aS,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aS,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 306.38 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 98777189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).