N-[(3S,4S)-4-(4-fluorophenyl)-1,5-dimethyl-2-oxo-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide

C23H22FN3O2 — CID 167565095

IUPACN-[(3S,4S)-4-(4-fluorophenyl)-1,5-dimethyl-2-oxo-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide
SMILESCC1=NCC2=C1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C)c1)C(=O)N2C
InChIInChI=1S/C23H22FN3O2/c1-13-5-4-6-16(11-13)22(28)26-21-20(15-7-9-17(24)10-8-15)19-14(2)25-12-18(19)27(3)23(21)29/h4-11,20-21H,12H2,1-3H3,(H,26,28)/t20-,21-/m0/s1
InChIKeyFEECVDWWDTUFOH-SFTDATJTSA-N
MW391.45 g/mol
LogP3.22
Rot. Bonds3

About N-[(3S,4S)-4-(4-fluorophenyl)-1,5-dimethyl-2-oxo-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide

N-[(3S,4S)-4-(4-fluorophenyl)-1,5-dimethyl-2-oxo-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide (PubChem CID 167565095) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[(3S,4S)-4-(4-fluorophenyl)-1,5-dimethyl-2-oxo-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-(4-fluorophenyl)-1,5-dimethyl-2-oxo-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide
PubChem CID167565095
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC NameN-[(3S,4S)-4-(4-fluorophenyl)-1,5-dimethyl-2-oxo-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide
SMILESCC1=NCC2=C1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C)c1)C(=O)N2C
InChIInChI=1S/C23H22FN3O2/c1-13-5-4-6-16(11-13)22(28)26-21-20(15-7-9-17(24)10-8-15)19-14(2)25-12-18(19)27(3)23(21)29/h4-11,20-21H,12H2,1-3H3,(H,26,28)/t20-,21-/m0/s1
InChIKeyFEECVDWWDTUFOH-SFTDATJTSA-N
XLogP3.22
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(4-fluorophenyl)-1,5-dimethyl-2-oxo-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide?
The IUPAC name of N-[(3S,4S)-4-(4-fluorophenyl)-1,5-dimethyl-2-oxo-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide (CID 167565095) is N-[(3S,4S)-4-(4-fluorophenyl)-1,5-dimethyl-2-oxo-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(3S,4S)-4-(4-fluorophenyl)-1,5-dimethyl-2-oxo-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide?
The canonical SMILES for N-[(3S,4S)-4-(4-fluorophenyl)-1,5-dimethyl-2-oxo-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide is CC1=NCC2=C1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C)c1)C(=O)N2C.
What is the InChIKey of N-[(3S,4S)-4-(4-fluorophenyl)-1,5-dimethyl-2-oxo-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide?
The InChIKey is FEECVDWWDTUFOH-SFTDATJTSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-13-5-4-6-16(11-13)22(28)26-21-20(15-7-9-17(24)10-8-15)19-14(2)25-12-18(19)27(3)23(21)29/h4-11,20-21H,12H2,1-3H3,(H,26,28)/t20-,21-/m0/s1.
What are the key properties of N-[(3S,4S)-4-(4-fluorophenyl)-1,5-dimethyl-2-oxo-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide?
N-[(3S,4S)-4-(4-fluorophenyl)-1,5-dimethyl-2-oxo-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide has a molecular weight of 391.45 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-(4-fluorophenyl)-1,5-dimethyl-2-oxo-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide is sourced from PubChem (CID 167565095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).