2-(2-chloro-6-fluorophenyl)-4-[[1-[(3R)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C20H16ClFN6O2 — CID 118347871

IUPAC2-(2-chloro-6-fluorophenyl)-4-[[1-[(3R)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3Cl)cc(Nc3cnn([C@@H]4CCNC4=O)c3)c21
InChIInChI=1S/C20H16ClFN6O2/c21-11-2-1-3-12(22)17(11)13-6-14(18-15(27-13)8-24-20(18)30)26-10-7-25-28(9-10)16-4-5-23-19(16)29/h1-3,6-7,9,16H,4-5,8H2,(H,23,29)(H,24,30)(H,26,27)/t16-/m1/s1
InChIKeyQYIKQJPKGQWSCZ-MRXNPFEDSA-N
MW426.84 g/mol
LogP2.79
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-4-[[1-[(3R)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-(2-chloro-6-fluorophenyl)-4-[[1-[(3R)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 118347871) has the molecular formula C20H16ClFN6O2 and a molecular weight of 426.84 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-4-[[1-[(3R)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-4-[[1-[(3R)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID118347871
Molecular FormulaC20H16ClFN6O2
Molecular Weight426.84 g/mol
Exact Mass426.10
IUPAC Name2-(2-chloro-6-fluorophenyl)-4-[[1-[(3R)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3Cl)cc(Nc3cnn([C@@H]4CCNC4=O)c3)c21
InChIInChI=1S/C20H16ClFN6O2/c21-11-2-1-3-12(22)17(11)13-6-14(18-15(27-13)8-24-20(18)30)26-10-7-25-28(9-10)16-4-5-23-19(16)29/h1-3,6-7,9,16H,4-5,8H2,(H,23,29)(H,24,30)(H,26,27)/t16-/m1/s1
InChIKeyQYIKQJPKGQWSCZ-MRXNPFEDSA-N
XLogP2.79
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-4-[[1-[(3R)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-4-[[1-[(3R)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 118347871) is 2-(2-chloro-6-fluorophenyl)-4-[[1-[(3R)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-4-[[1-[(3R)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-4-[[1-[(3R)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(-c3c(F)cccc3Cl)cc(Nc3cnn([C@@H]4CCNC4=O)c3)c21.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-4-[[1-[(3R)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is QYIKQJPKGQWSCZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H16ClFN6O2/c21-11-2-1-3-12(22)17(11)13-6-14(18-15(27-13)8-24-20(18)30)26-10-7-25-28(9-10)16-4-5-23-19(16)29/h1-3,6-7,9,16H,4-5,8H2,(H,23,29)(H,24,30)(H,26,27)/t16-/m1/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-4-[[1-[(3R)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2-chloro-6-fluorophenyl)-4-[[1-[(3R)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 426.84 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-4-[[1-[(3R)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118347871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).