(4S)-4-(3-fluoro-2-pyridinyl)-1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one

C23H21FN4O — CID 157111398

IUPAC(4S)-4-(3-fluoro-2-pyridinyl)-1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
SMILESCc1cc(C2=NCc3cc(CC(=O)C[C@H](C)c4ncccc4F)ncc32)ccn1
InChIInChI=1S/C23H21FN4O/c1-14(22-21(24)4-3-6-26-22)8-19(29)11-18-10-17-12-28-23(20(17)13-27-18)16-5-7-25-15(2)9-16/h3-7,9-10,13-14H,8,11-12H2,1-2H3/t14-/m0/s1
InChIKeyAGWWUSZQFXOXAK-AWEZNQCLSA-N
MW388.45 g/mol
LogP3.98
Rot. Bonds6

About (4S)-4-(3-fluoro-2-pyridinyl)-1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one

(4S)-4-(3-fluoro-2-pyridinyl)-1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one (PubChem CID 157111398) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is (4S)-4-(3-fluoro-2-pyridinyl)-1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one.

Molecular Properties

Compound Name(4S)-4-(3-fluoro-2-pyridinyl)-1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
PubChem CID157111398
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name(4S)-4-(3-fluoro-2-pyridinyl)-1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
SMILESCc1cc(C2=NCc3cc(CC(=O)C[C@H](C)c4ncccc4F)ncc32)ccn1
InChIInChI=1S/C23H21FN4O/c1-14(22-21(24)4-3-6-26-22)8-19(29)11-18-10-17-12-28-23(20(17)13-27-18)16-5-7-25-15(2)9-16/h3-7,9-10,13-14H,8,11-12H2,1-2H3/t14-/m0/s1
InChIKeyAGWWUSZQFXOXAK-AWEZNQCLSA-N
XLogP3.98
TPSA68.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-fluoro-2-pyridinyl)-1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one?
The IUPAC name of (4S)-4-(3-fluoro-2-pyridinyl)-1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one (CID 157111398) is (4S)-4-(3-fluoro-2-pyridinyl)-1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one.
What is the SMILES notation for (4S)-4-(3-fluoro-2-pyridinyl)-1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one?
The canonical SMILES for (4S)-4-(3-fluoro-2-pyridinyl)-1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one is Cc1cc(C2=NCc3cc(CC(=O)C[C@H](C)c4ncccc4F)ncc32)ccn1.
What is the InChIKey of (4S)-4-(3-fluoro-2-pyridinyl)-1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one?
The InChIKey is AGWWUSZQFXOXAK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-14(22-21(24)4-3-6-26-22)8-19(29)11-18-10-17-12-28-23(20(17)13-27-18)16-5-7-25-15(2)9-16/h3-7,9-10,13-14H,8,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of (4S)-4-(3-fluoro-2-pyridinyl)-1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one?
(4S)-4-(3-fluoro-2-pyridinyl)-1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one has a molecular weight of 388.45 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-fluoro-2-pyridinyl)-1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one is sourced from PubChem (CID 157111398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).