(4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one

C22H21FN4O — CID 147623648

IUPAC(4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1cc2c(cn1)C(=C1C=NCN=C1)NC2)c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O/c1-14(15-2-4-18(23)5-3-15)6-20(28)8-19-7-16-11-27-22(21(16)12-26-19)17-9-24-13-25-10-17/h2-5,7,9-10,12,14,27H,6,8,11,13H2,1H3/t14-/m0/s1
InChIKeySAWZSJLSHYRWNT-AWEZNQCLSA-N
MW376.44 g/mol
LogP3.45
Rot. Bonds5

About (4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one

(4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one (PubChem CID 147623648) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is (4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one.

Molecular Properties

Compound Name(4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
PubChem CID147623648
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name(4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1cc2c(cn1)C(=C1C=NCN=C1)NC2)c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O/c1-14(15-2-4-18(23)5-3-15)6-20(28)8-19-7-16-11-27-22(21(16)12-26-19)17-9-24-13-25-10-17/h2-5,7,9-10,12,14,27H,6,8,11,13H2,1H3/t14-/m0/s1
InChIKeySAWZSJLSHYRWNT-AWEZNQCLSA-N
XLogP3.45
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 153116290
4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 160987942
(4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 148560025
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(3-methylimino-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl)acetamide
CID 157258389
(4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 159097824
(4S)-1-(3-cyclopentyl-1H-pyrrolo[3,4-c]pyridin-6-yl)-4-phenylpentan-2-one
CID 161007273
(4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one
CID 161412005
(4S)-1-[3-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 159286907
(4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 160932939
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(2-methoxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
CID 148644692
methyl N-[[1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-7-yl]methyl]carbamate
CID 161404464
(4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 160768328

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one?
The IUPAC name of (4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one (CID 147623648) is (4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one.
What is the SMILES notation for (4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one?
The canonical SMILES for (4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one is C[C@@H](CC(=O)Cc1cc2c(cn1)C(=C1C=NCN=C1)NC2)c1ccc(F)cc1.
What is the InChIKey of (4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one?
The InChIKey is SAWZSJLSHYRWNT-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-14(15-2-4-18(23)5-3-15)6-20(28)8-19-7-16-11-27-22(21(16)12-26-19)17-9-24-13-25-10-17/h2-5,7,9-10,12,14,27H,6,8,11,13H2,1H3/t14-/m0/s1.
What are the key properties of (4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one?
(4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one has a molecular weight of 376.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one is sourced from PubChem (CID 147623648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).