2-[4-[8-[3-ethyl-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile

C33H34F2N8O4 — CID 154943483

IUPAC2-[4-[8-[3-ethyl-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)[C@@H]2CCNC[C@H]2O)CC1
InChIInChI=1S/C33H34F2N8O4/c1-2-20-17-21(3-4-22(20)32(45)41-12-14-42(15-13-41)33(46)24-7-9-37-19-26(24)44)40-30-31-39-18-25(43(31)11-10-38-30)23-5-6-27(47-16-8-36)29(35)28(23)34/h3-6,10-11,17-18,24,26,37,44H,2,7,9,12-16,19H2,1H3,(H,38,40)/t24-,26-/m1/s1
InChIKeyLGUMBJLPSAMTMQ-AOYPEHQESA-N
MW644.68 g/mol
LogP3.14
Rot. Bonds8

About 2-[4-[8-[3-ethyl-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile

2-[4-[8-[3-ethyl-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile (PubChem CID 154943483) has the molecular formula C33H34F2N8O4 and a molecular weight of 644.68 g/mol. Its IUPAC name is 2-[4-[8-[3-ethyl-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[8-[3-ethyl-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile
PubChem CID154943483
Molecular FormulaC33H34F2N8O4
Molecular Weight644.68 g/mol
Exact Mass644.27
IUPAC Name2-[4-[8-[3-ethyl-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)[C@@H]2CCNC[C@H]2O)CC1
InChIInChI=1S/C33H34F2N8O4/c1-2-20-17-21(3-4-22(20)32(45)41-12-14-42(15-13-41)33(46)24-7-9-37-19-26(24)44)40-30-31-39-18-25(43(31)11-10-38-30)23-5-6-27(47-16-8-36)29(35)28(23)34/h3-6,10-11,17-18,24,26,37,44H,2,7,9,12-16,19H2,1H3,(H,38,40)/t24-,26-/m1/s1
InChIKeyLGUMBJLPSAMTMQ-AOYPEHQESA-N
XLogP3.14
TPSA148.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.68
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[8-[3-ethyl-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[3-ethyl-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile?
The IUPAC name of 2-[4-[8-[3-ethyl-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile (CID 154943483) is 2-[4-[8-[3-ethyl-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[8-[3-ethyl-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile?
The canonical SMILES for 2-[4-[8-[3-ethyl-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile is CCc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)[C@@H]2CCNC[C@H]2O)CC1.
What is the InChIKey of 2-[4-[8-[3-ethyl-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile?
The InChIKey is LGUMBJLPSAMTMQ-AOYPEHQESA-N. The full InChI is InChI=1S/C33H34F2N8O4/c1-2-20-17-21(3-4-22(20)32(45)41-12-14-42(15-13-41)33(46)24-7-9-37-19-26(24)44)40-30-31-39-18-25(43(31)11-10-38-30)23-5-6-27(47-16-8-36)29(35)28(23)34/h3-6,10-11,17-18,24,26,37,44H,2,7,9,12-16,19H2,1H3,(H,38,40)/t24-,26-/m1/s1.
What are the key properties of 2-[4-[8-[3-ethyl-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile?
2-[4-[8-[3-ethyl-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile has a molecular weight of 644.68 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[3-ethyl-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile is sourced from PubChem (CID 154943483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).