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

C28H28F2N4O2 — CID 158621455

IUPAC1-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one
SMILESCOc1cccc(F)c1CN1CCC[C@@H](CC(=O)Cc2cc3c(cn2)C(c2ccnc(F)c2)=NC3)C1
InChIInChI=1S/C28H28F2N4O2/c1-36-26-6-2-5-25(29)24(26)17-34-9-3-4-18(16-34)10-22(35)13-21-11-20-14-33-28(23(20)15-32-21)19-7-8-31-27(30)12-19/h2,5-8,11-12,15,18H,3-4,9-10,13-14,16-17H2,1H3/t18-/m0/s1
InChIKeyHYAXLOQTGRHCGF-SFHVURJKSA-N
MW490.55 g/mol
LogP4.53
Rot. Bonds8

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

1-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one (PubChem CID 158621455) has the molecular formula C28H28F2N4O2 and a molecular weight of 490.55 g/mol. Its IUPAC name is 1-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one
PubChem CID158621455
Molecular FormulaC28H28F2N4O2
Molecular Weight490.55 g/mol
Exact Mass490.22
IUPAC Name1-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one
SMILESCOc1cccc(F)c1CN1CCC[C@@H](CC(=O)Cc2cc3c(cn2)C(c2ccnc(F)c2)=NC3)C1
InChIInChI=1S/C28H28F2N4O2/c1-36-26-6-2-5-25(29)24(26)17-34-9-3-4-18(16-34)10-22(35)13-21-11-20-14-33-28(23(20)15-32-21)19-7-8-31-27(30)12-19/h2,5-8,11-12,15,18H,3-4,9-10,13-14,16-17H2,1H3/t18-/m0/s1
InChIKeyHYAXLOQTGRHCGF-SFHVURJKSA-N
XLogP4.53
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one?
The IUPAC name of 1-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one (CID 158621455) is 1-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one.
What is the SMILES notation for 1-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one?
The canonical SMILES for 1-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one is COc1cccc(F)c1CN1CCC[C@@H](CC(=O)Cc2cc3c(cn2)C(c2ccnc(F)c2)=NC3)C1.
What is the InChIKey of 1-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one?
The InChIKey is HYAXLOQTGRHCGF-SFHVURJKSA-N. The full InChI is InChI=1S/C28H28F2N4O2/c1-36-26-6-2-5-25(29)24(26)17-34-9-3-4-18(16-34)10-22(35)13-21-11-20-14-33-28(23(20)15-32-21)19-7-8-31-27(30)12-19/h2,5-8,11-12,15,18H,3-4,9-10,13-14,16-17H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one?
1-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one has a molecular weight of 490.55 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one is sourced from PubChem (CID 158621455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).