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

C29H31FN4O2 — CID 147512301

IUPAC1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one
SMILESCOc1cccc(F)c1CN1CCCC(CC(=O)Cc2cc3c(cn2)C(c2ccnc(C)c2)=NC3)C1
InChIInChI=1S/C29H31FN4O2/c1-19-11-21(8-9-31-19)29-25-16-32-23(13-22(25)15-33-29)14-24(35)12-20-5-4-10-34(17-20)18-26-27(30)6-3-7-28(26)36-2/h3,6-9,11,13,16,20H,4-5,10,12,14-15,17-18H2,1-2H3
InChIKeyFJNUKIPCUFRHJH-UHFFFAOYSA-N
MW486.59 g/mol
LogP4.70
Rot. Bonds8

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

1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one (PubChem CID 147512301) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is 1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one
PubChem CID147512301
Molecular FormulaC29H31FN4O2
Molecular Weight486.59 g/mol
Exact Mass486.24
IUPAC Name1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one
SMILESCOc1cccc(F)c1CN1CCCC(CC(=O)Cc2cc3c(cn2)C(c2ccnc(C)c2)=NC3)C1
InChIInChI=1S/C29H31FN4O2/c1-19-11-21(8-9-31-19)29-25-16-32-23(13-22(25)15-33-29)14-24(35)12-20-5-4-10-34(17-20)18-26-27(30)6-3-7-28(26)36-2/h3,6-9,11,13,16,20H,4-5,10,12,14-15,17-18H2,1-2H3
InChIKeyFJNUKIPCUFRHJH-UHFFFAOYSA-N
XLogP4.70
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one?
The IUPAC name of 1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one (CID 147512301) is 1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one?
The canonical SMILES for 1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one is COc1cccc(F)c1CN1CCCC(CC(=O)Cc2cc3c(cn2)C(c2ccnc(C)c2)=NC3)C1.
What is the InChIKey of 1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one?
The InChIKey is FJNUKIPCUFRHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O2/c1-19-11-21(8-9-31-19)29-25-16-32-23(13-22(25)15-33-29)14-24(35)12-20-5-4-10-34(17-20)18-26-27(30)6-3-7-28(26)36-2/h3,6-9,11,13,16,20H,4-5,10,12,14-15,17-18H2,1-2H3.
What are the key properties of 1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one?
1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one has a molecular weight of 486.59 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one is sourced from PubChem (CID 147512301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).