1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-morpholin-4-ylethanone

C25H29FN4O3 — CID 90413239

IUPAC1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CN4CCOCC4)CC3)cc12
InChIInChI=1S/C25H29FN4O3/c1-32-23-3-2-18(26)14-20(23)19-4-7-27-25-21(19)15-22(28-25)17-5-8-30(9-6-17)24(31)16-29-10-12-33-13-11-29/h2-4,7,14-15,17H,5-6,8-13,16H2,1H3,(H,27,28)
InChIKeyCKXGDSJCBQWPFS-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.42
Rot. Bonds5

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

1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 90413239) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
PubChem CID90413239
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CN4CCOCC4)CC3)cc12
InChIInChI=1S/C25H29FN4O3/c1-32-23-3-2-18(26)14-20(23)19-4-7-27-25-21(19)15-22(28-25)17-5-8-30(9-6-17)24(31)16-29-10-12-33-13-11-29/h2-4,7,14-15,17H,5-6,8-13,16H2,1H3,(H,27,28)
InChIKeyCKXGDSJCBQWPFS-UHFFFAOYSA-N
XLogP3.42
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-morpholin-4-ylethanone (CID 90413239) is 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-morpholin-4-ylethanone is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CN4CCOCC4)CC3)cc12.
What is the InChIKey of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-morpholin-4-ylethanone?
The InChIKey is CKXGDSJCBQWPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-32-23-3-2-18(26)14-20(23)19-4-7-27-25-21(19)15-22(28-25)17-5-8-30(9-6-17)24(31)16-29-10-12-33-13-11-29/h2-4,7,14-15,17H,5-6,8-13,16H2,1H3,(H,27,28).
What are the key properties of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-morpholin-4-ylethanone?
1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 452.53 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 90413239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).