1-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone

C27H32F2N4O3 — CID 118897433

IUPAC1-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
SMILESCOCC1(F)CCN(C(=O)CN2CCC(c3cc4c(-c5cc(F)ccc5OC)ccnc4[nH]3)CC2)C1
InChIInChI=1S/C27H32F2N4O3/c1-35-17-27(29)8-12-33(16-27)25(34)15-32-10-6-18(7-11-32)23-14-22-20(5-9-30-26(22)31-23)21-13-19(28)3-4-24(21)36-2/h3-5,9,13-14,18H,6-8,10-12,15-17H2,1-2H3,(H,30,31)
InChIKeyKELJHONAEJJELB-UHFFFAOYSA-N
MW498.57 g/mol
LogP4.14
Rot. Bonds7

About 1-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone

1-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone (PubChem CID 118897433) has the molecular formula C27H32F2N4O3 and a molecular weight of 498.57 g/mol. Its IUPAC name is 1-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
PubChem CID118897433
Molecular FormulaC27H32F2N4O3
Molecular Weight498.57 g/mol
Exact Mass498.24
IUPAC Name1-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
SMILESCOCC1(F)CCN(C(=O)CN2CCC(c3cc4c(-c5cc(F)ccc5OC)ccnc4[nH]3)CC2)C1
InChIInChI=1S/C27H32F2N4O3/c1-35-17-27(29)8-12-33(16-27)25(34)15-32-10-6-18(7-11-32)23-14-22-20(5-9-30-26(22)31-23)21-13-19(28)3-4-24(21)36-2/h3-5,9,13-14,18H,6-8,10-12,15-17H2,1-2H3,(H,30,31)
InChIKeyKELJHONAEJJELB-UHFFFAOYSA-N
XLogP4.14
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone (CID 118897433) is 1-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone is COCC1(F)CCN(C(=O)CN2CCC(c3cc4c(-c5cc(F)ccc5OC)ccnc4[nH]3)CC2)C1.
What is the InChIKey of 1-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is KELJHONAEJJELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O3/c1-35-17-27(29)8-12-33(16-27)25(34)15-32-10-6-18(7-11-32)23-14-22-20(5-9-30-26(22)31-23)21-13-19(28)3-4-24(21)36-2/h3-5,9,13-14,18H,6-8,10-12,15-17H2,1-2H3,(H,30,31).
What are the key properties of 1-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
1-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 498.57 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118897433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).