2-[3-chloro-2-fluoro-4-[8-[4-[4-[2-[(3R)-3-hydroxypiperidin-4-yl]acetyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile

C33H34ClFN8O4 — CID 154953355

IUPAC2-[3-chloro-2-fluoro-4-[8-[4-[4-[2-[(3R)-3-hydroxypiperidin-4-yl]acetyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile
SMILESCc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4Cl)cnc23)ccc1C(=O)N1CCN(C(=O)CC2CCNC[C@@H]2O)CC1
InChIInChI=1S/C33H34ClFN8O4/c1-20-16-22(2-3-23(20)33(46)42-13-11-41(12-14-42)28(45)17-21-6-8-37-19-26(21)44)40-31-32-39-18-25(43(32)10-9-38-31)24-4-5-27(47-15-7-36)30(35)29(24)34/h2-5,9-10,16,18,21,26,37,44H,6,8,11-15,17,19H2,1H3,(H,38,40)/t21?,26-/m0/s1
InChIKeyOXYGFYJCPVXFPC-UQTORGHUSA-N
MW661.14 g/mol
LogP3.79
Rot. Bonds8

About 2-[3-chloro-2-fluoro-4-[8-[4-[4-[2-[(3R)-3-hydroxypiperidin-4-yl]acetyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile

2-[3-chloro-2-fluoro-4-[8-[4-[4-[2-[(3R)-3-hydroxypiperidin-4-yl]acetyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile (PubChem CID 154953355) has the molecular formula C33H34ClFN8O4 and a molecular weight of 661.14 g/mol. Its IUPAC name is 2-[3-chloro-2-fluoro-4-[8-[4-[4-[2-[(3R)-3-hydroxypiperidin-4-yl]acetyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-chloro-2-fluoro-4-[8-[4-[4-[2-[(3R)-3-hydroxypiperidin-4-yl]acetyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile
PubChem CID154953355
Molecular FormulaC33H34ClFN8O4
Molecular Weight661.14 g/mol
Exact Mass660.24
IUPAC Name2-[3-chloro-2-fluoro-4-[8-[4-[4-[2-[(3R)-3-hydroxypiperidin-4-yl]acetyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile
SMILESCc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4Cl)cnc23)ccc1C(=O)N1CCN(C(=O)CC2CCNC[C@@H]2O)CC1
InChIInChI=1S/C33H34ClFN8O4/c1-20-16-22(2-3-23(20)33(46)42-13-11-41(12-14-42)28(45)17-21-6-8-37-19-26(21)44)40-31-32-39-18-25(43(32)10-9-38-31)24-4-5-27(47-15-7-36)30(35)29(24)34/h2-5,9-10,16,18,21,26,37,44H,6,8,11-15,17,19H2,1H3,(H,38,40)/t21?,26-/m0/s1
InChIKeyOXYGFYJCPVXFPC-UQTORGHUSA-N
XLogP3.79
TPSA148.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.14
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[3-chloro-2-fluoro-4-[8-[4-[4-[2-[(3R)-3-hydroxypiperidin-4-yl]acetyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile with MolForge

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Related Compounds

N-[3-chloro-4-[4-[(3S,4S)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 166627231
N-[3-chloro-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 166634621
US20230271949, Example 25
CID 168678378
US20230271949, Example 40
CID 168678393
2-[3-Chloro-2-fluoro-4-[8-[3-methyl-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile
CID 146700359
[4-(Aminomethyl)piperidin-1-yl]-[4-[[3-(2-chloro-5-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]methanone
CID 146726536
[4-[4-[[3-(2-Chloro-3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-piperidin-4-ylmethanone
CID 146789889
2-[4-[8-[4-[4-[3-(Dimethylamino)propyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]propanenitrile
CID 146895515
2-[3-Chloro-2-fluoro-4-[8-[4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile
CID 146947678
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 147051427
2-[4-[8-[3-chloro-4-[4-(2H-tetrazol-5-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile
CID 147064982
4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methyl-N-[2-(3-oxomorpholin-4-yl)ethyl]benzamide
CID 147070094

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-fluoro-4-[8-[4-[4-[2-[(3R)-3-hydroxypiperidin-4-yl]acetyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-chloro-2-fluoro-4-[8-[4-[4-[2-[(3R)-3-hydroxypiperidin-4-yl]acetyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile (CID 154953355) is 2-[3-chloro-2-fluoro-4-[8-[4-[4-[2-[(3R)-3-hydroxypiperidin-4-yl]acetyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-chloro-2-fluoro-4-[8-[4-[4-[2-[(3R)-3-hydroxypiperidin-4-yl]acetyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-chloro-2-fluoro-4-[8-[4-[4-[2-[(3R)-3-hydroxypiperidin-4-yl]acetyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile is Cc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4Cl)cnc23)ccc1C(=O)N1CCN(C(=O)CC2CCNC[C@@H]2O)CC1.
What is the InChIKey of 2-[3-chloro-2-fluoro-4-[8-[4-[4-[2-[(3R)-3-hydroxypiperidin-4-yl]acetyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile?
The InChIKey is OXYGFYJCPVXFPC-UQTORGHUSA-N. The full InChI is InChI=1S/C33H34ClFN8O4/c1-20-16-22(2-3-23(20)33(46)42-13-11-41(12-14-42)28(45)17-21-6-8-37-19-26(21)44)40-31-32-39-18-25(43(32)10-9-38-31)24-4-5-27(47-15-7-36)30(35)29(24)34/h2-5,9-10,16,18,21,26,37,44H,6,8,11-15,17,19H2,1H3,(H,38,40)/t21?,26-/m0/s1.
What are the key properties of 2-[3-chloro-2-fluoro-4-[8-[4-[4-[2-[(3R)-3-hydroxypiperidin-4-yl]acetyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile?
2-[3-chloro-2-fluoro-4-[8-[4-[4-[2-[(3R)-3-hydroxypiperidin-4-yl]acetyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile has a molecular weight of 661.14 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-fluoro-4-[8-[4-[4-[2-[(3R)-3-hydroxypiperidin-4-yl]acetyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile is sourced from PubChem (CID 154953355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).