1-[(3S)-1-[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]pyrrolidin-2-one

C23H25FN4O2 — CID 146430109

IUPAC1-[(3S)-1-[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]pyrrolidin-2-one
SMILESC[C@]1(c2ccc(F)cc2)Cc2cc(C(=O)N3CC[C@H](N4CCCC4=O)C3)cnc2N1
InChIInChI=1S/C23H25FN4O2/c1-23(17-4-6-18(24)7-5-17)12-15-11-16(13-25-21(15)26-23)22(30)27-10-8-19(14-27)28-9-2-3-20(28)29/h4-7,11,13,19H,2-3,8-10,12,14H2,1H3,(H,25,26)/t19-,23+/m0/s1
InChIKeyNVARLIHJRLTQJD-WMZHIEFXSA-N
MW408.48 g/mol
LogP2.94
Rot. Bonds3

About 1-[(3S)-1-[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]pyrrolidin-2-one

1-[(3S)-1-[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]pyrrolidin-2-one (PubChem CID 146430109) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-[(3S)-1-[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3S)-1-[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]pyrrolidin-2-one
PubChem CID146430109
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name1-[(3S)-1-[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]pyrrolidin-2-one
SMILESC[C@]1(c2ccc(F)cc2)Cc2cc(C(=O)N3CC[C@H](N4CCCC4=O)C3)cnc2N1
InChIInChI=1S/C23H25FN4O2/c1-23(17-4-6-18(24)7-5-17)12-15-11-16(13-25-21(15)26-23)22(30)27-10-8-19(14-27)28-9-2-3-20(28)29/h4-7,11,13,19H,2-3,8-10,12,14H2,1H3,(H,25,26)/t19-,23+/m0/s1
InChIKeyNVARLIHJRLTQJD-WMZHIEFXSA-N
XLogP2.94
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3S)-1-[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]pyrrolidin-2-one (CID 146430109) is 1-[(3S)-1-[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3S)-1-[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3S)-1-[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]pyrrolidin-2-one is C[C@]1(c2ccc(F)cc2)Cc2cc(C(=O)N3CC[C@H](N4CCCC4=O)C3)cnc2N1.
What is the InChIKey of 1-[(3S)-1-[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]pyrrolidin-2-one?
The InChIKey is NVARLIHJRLTQJD-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-23(17-4-6-18(24)7-5-17)12-15-11-16(13-25-21(15)26-23)22(30)27-10-8-19(14-27)28-9-2-3-20(28)29/h4-7,11,13,19H,2-3,8-10,12,14H2,1H3,(H,25,26)/t19-,23+/m0/s1.
What are the key properties of 1-[(3S)-1-[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]pyrrolidin-2-one?
1-[(3S)-1-[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]pyrrolidin-2-one has a molecular weight of 408.48 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 146430109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).