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

C25H26FN3O2 — CID 167607382

IUPACN-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propan-2-yl-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(C)C
InChIInChI=1S/C25H26FN3O2/c1-14(2)29-20-13-27-16(4)21(20)22(17-8-10-19(26)11-9-17)23(25(29)31)28-24(30)18-7-5-6-15(3)12-18/h5-12,14,22-23H,13H2,1-4H3,(H,28,30)/t22-,23-/m0/s1
InChIKeyKOJFFUSLLPQDTM-GOTSBHOMSA-N
MW419.50 g/mol
LogP4.00
Rot. Bonds4

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

N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propan-2-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide (PubChem CID 167607382) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propan-2-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propan-2-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide
PubChem CID167607382
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC NameN-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propan-2-yl-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(C)C
InChIInChI=1S/C25H26FN3O2/c1-14(2)29-20-13-27-16(4)21(20)22(17-8-10-19(26)11-9-17)23(25(29)31)28-24(30)18-7-5-6-15(3)12-18/h5-12,14,22-23H,13H2,1-4H3,(H,28,30)/t22-,23-/m0/s1
InChIKeyKOJFFUSLLPQDTM-GOTSBHOMSA-N
XLogP4.00
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propan-2-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide with MolForge

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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)-5-methyl-2-oxo-1-propan-2-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide?
The IUPAC name of N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propan-2-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide (CID 167607382) is N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propan-2-yl-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)-5-methyl-2-oxo-1-propan-2-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide?
The canonical SMILES for N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propan-2-yl-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(C)C.
What is the InChIKey of N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propan-2-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide?
The InChIKey is KOJFFUSLLPQDTM-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-14(2)29-20-13-27-16(4)21(20)22(17-8-10-19(26)11-9-17)23(25(29)31)28-24(30)18-7-5-6-15(3)12-18/h5-12,14,22-23H,13H2,1-4H3,(H,28,30)/t22-,23-/m0/s1.
What are the key properties of N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propan-2-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide?
N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propan-2-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide has a molecular weight of 419.50 g/mol, XLogP of 4.00, 4 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)-5-methyl-2-oxo-1-propan-2-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide is sourced from PubChem (CID 167607382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).