(3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-4-(2-morpholin-4-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C17H24FN5O2 — CID 124807592

IUPAC(3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-4-(2-morpholin-4-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)N1CCN1CCOCC1
InChIInChI=1S/C17H24FN5O2/c18-13-11-19-17(20-12-13)23-4-3-15-14(23)1-2-16(24)22(15)6-5-21-7-9-25-10-8-21/h11-12,14-15H,1-10H2/t14-,15-/m1/s1
InChIKeyVRRUVWRXKVFKRF-HUUCEWRRSA-N
MW349.41 g/mol
LogP0.52
Rot. Bonds4

About (3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-4-(2-morpholin-4-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-4-(2-morpholin-4-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 124807592) has the molecular formula C17H24FN5O2 and a molecular weight of 349.41 g/mol. Its IUPAC name is (3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-4-(2-morpholin-4-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-4-(2-morpholin-4-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID124807592
Molecular FormulaC17H24FN5O2
Molecular Weight349.41 g/mol
Exact Mass349.19
IUPAC Name(3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-4-(2-morpholin-4-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)N1CCN1CCOCC1
InChIInChI=1S/C17H24FN5O2/c18-13-11-19-17(20-12-13)23-4-3-15-14(23)1-2-16(24)22(15)6-5-21-7-9-25-10-8-21/h11-12,14-15H,1-10H2/t14-,15-/m1/s1
InChIKeyVRRUVWRXKVFKRF-HUUCEWRRSA-N
XLogP0.52
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-4-(2-morpholin-4-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-4-(2-morpholin-4-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-4-(2-morpholin-4-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 124807592) is (3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-4-(2-morpholin-4-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-4-(2-morpholin-4-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-4-(2-morpholin-4-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is O=C1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)N1CCN1CCOCC1.
What is the InChIKey of (3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-4-(2-morpholin-4-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is VRRUVWRXKVFKRF-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H24FN5O2/c18-13-11-19-17(20-12-13)23-4-3-15-14(23)1-2-16(24)22(15)6-5-21-7-9-25-10-8-21/h11-12,14-15H,1-10H2/t14-,15-/m1/s1.
What are the key properties of (3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-4-(2-morpholin-4-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-4-(2-morpholin-4-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 349.41 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-4-(2-morpholin-4-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 124807592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).