[4-[2-ethyl-4-[[3-[6-(1-fluoroethyl)-3-(methoxymethyl)-2,3-dihydropyridin-5-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone

C33H41FN8O4 — CID 166818098

IUPAC[4-[2-ethyl-4-[[3-[6-(1-fluoroethyl)-3-(methoxymethyl)-2,3-dihydropyridin-5-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
SMILESCCc1cc(Nc2nccn3c(C4=CC(COC)CN=C4C(C)F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CC(O)CN2)CC1
InChIInChI=1S/C33H41FN8O4/c1-4-22-14-23(5-6-25(22)32(44)40-9-11-41(12-10-40)33(45)27-15-24(43)17-36-27)39-30-31-38-18-28(42(31)8-7-35-30)26-13-21(19-46-3)16-37-29(26)20(2)34/h5-8,13-14,18,20-21,24,27,36,43H,4,9-12,15-17,19H2,1-3H3,(H,35,39)
InChIKeyUFAPFHBEDDGBQP-UHFFFAOYSA-N
MW632.74 g/mol
LogP2.50
Rot. Bonds9

About [4-[2-ethyl-4-[[3-[6-(1-fluoroethyl)-3-(methoxymethyl)-2,3-dihydropyridin-5-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone

[4-[2-ethyl-4-[[3-[6-(1-fluoroethyl)-3-(methoxymethyl)-2,3-dihydropyridin-5-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone (PubChem CID 166818098) has the molecular formula C33H41FN8O4 and a molecular weight of 632.74 g/mol. Its IUPAC name is [4-[2-ethyl-4-[[3-[6-(1-fluoroethyl)-3-(methoxymethyl)-2,3-dihydropyridin-5-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-ethyl-4-[[3-[6-(1-fluoroethyl)-3-(methoxymethyl)-2,3-dihydropyridin-5-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
PubChem CID166818098
Molecular FormulaC33H41FN8O4
Molecular Weight632.74 g/mol
Exact Mass632.32
IUPAC Name[4-[2-ethyl-4-[[3-[6-(1-fluoroethyl)-3-(methoxymethyl)-2,3-dihydropyridin-5-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
SMILESCCc1cc(Nc2nccn3c(C4=CC(COC)CN=C4C(C)F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CC(O)CN2)CC1
InChIInChI=1S/C33H41FN8O4/c1-4-22-14-23(5-6-25(22)32(44)40-9-11-41(12-10-40)33(45)27-15-24(43)17-36-27)39-30-31-38-18-28(42(31)8-7-35-30)26-13-21(19-46-3)16-37-29(26)20(2)34/h5-8,13-14,18,20-21,24,27,36,43H,4,9-12,15-17,19H2,1-3H3,(H,35,39)
InChIKeyUFAPFHBEDDGBQP-UHFFFAOYSA-N
XLogP2.50
TPSA136.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.74
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[2-ethyl-4-[[3-[6-(1-fluoroethyl)-3-(methoxymethyl)-2,3-dihydropyridin-5-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone?
The IUPAC name of [4-[2-ethyl-4-[[3-[6-(1-fluoroethyl)-3-(methoxymethyl)-2,3-dihydropyridin-5-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone (CID 166818098) is [4-[2-ethyl-4-[[3-[6-(1-fluoroethyl)-3-(methoxymethyl)-2,3-dihydropyridin-5-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone.
What is the SMILES notation for [4-[2-ethyl-4-[[3-[6-(1-fluoroethyl)-3-(methoxymethyl)-2,3-dihydropyridin-5-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone?
The canonical SMILES for [4-[2-ethyl-4-[[3-[6-(1-fluoroethyl)-3-(methoxymethyl)-2,3-dihydropyridin-5-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone is CCc1cc(Nc2nccn3c(C4=CC(COC)CN=C4C(C)F)cnc23)ccc1C(=O)N1CCN(C(=O)C2CC(O)CN2)CC1.
What is the InChIKey of [4-[2-ethyl-4-[[3-[6-(1-fluoroethyl)-3-(methoxymethyl)-2,3-dihydropyridin-5-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone?
The InChIKey is UFAPFHBEDDGBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN8O4/c1-4-22-14-23(5-6-25(22)32(44)40-9-11-41(12-10-40)33(45)27-15-24(43)17-36-27)39-30-31-38-18-28(42(31)8-7-35-30)26-13-21(19-46-3)16-37-29(26)20(2)34/h5-8,13-14,18,20-21,24,27,36,43H,4,9-12,15-17,19H2,1-3H3,(H,35,39).
What are the key properties of [4-[2-ethyl-4-[[3-[6-(1-fluoroethyl)-3-(methoxymethyl)-2,3-dihydropyridin-5-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone?
[4-[2-ethyl-4-[[3-[6-(1-fluoroethyl)-3-(methoxymethyl)-2,3-dihydropyridin-5-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone has a molecular weight of 632.74 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-ethyl-4-[[3-[6-(1-fluoroethyl)-3-(methoxymethyl)-2,3-dihydropyridin-5-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone is sourced from PubChem (CID 166818098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).