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

C32H32ClFN8O4 — CID 146947678

IUPAC2-[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
SMILESCc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4Cl)cnc23)ccc1C(=O)N1CCN(C(=O)C2(O)CCNCC2)CC1
InChIInChI=1S/C32H32ClFN8O4/c1-20-18-21(2-3-22(20)30(43)40-13-15-41(16-14-40)31(44)32(45)6-9-36-10-7-32)39-28-29-38-19-24(42(29)12-11-37-28)23-4-5-25(46-17-8-35)27(34)26(23)33/h2-5,11-12,18-19,36,45H,6-7,9-10,13-17H2,1H3,(H,37,39)
InChIKeyAICJFCVRCSLTEZ-UHFFFAOYSA-N
MW647.11 g/mol
LogP3.54
Rot. Bonds7

About 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

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 (PubChem CID 146947678) has the molecular formula C32H32ClFN8O4 and a molecular weight of 647.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID146947678
Molecular FormulaC32H32ClFN8O4
Molecular Weight647.11 g/mol
Exact Mass646.22
IUPAC Name2-[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
SMILESCc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4Cl)cnc23)ccc1C(=O)N1CCN(C(=O)C2(O)CCNCC2)CC1
InChIInChI=1S/C32H32ClFN8O4/c1-20-18-21(2-3-22(20)30(43)40-13-15-41(16-14-40)31(44)32(45)6-9-36-10-7-32)39-28-29-38-19-24(42(29)12-11-37-28)23-4-5-25(46-17-8-35)27(34)26(23)33/h2-5,11-12,18-19,36,45H,6-7,9-10,13-17H2,1H3,(H,37,39)
InChIKeyAICJFCVRCSLTEZ-UHFFFAOYSA-N
XLogP3.54
TPSA148.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.11
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4Cl)cnc23)ccc1C(=O)N1CCN(C(=O)C2(O)CCNCC2)CC1.
What is the InChIKey of 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?
The InChIKey is AICJFCVRCSLTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN8O4/c1-20-18-21(2-3-22(20)30(43)40-13-15-41(16-14-40)31(44)32(45)6-9-36-10-7-32)39-28-29-38-19-24(42(29)12-11-37-28)23-4-5-25(46-17-8-35)27(34)26(23)33/h2-5,11-12,18-19,36,45H,6-7,9-10,13-17H2,1H3,(H,37,39).
What are the key properties of 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?
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 has a molecular weight of 647.11 g/mol, XLogP of 3.54, 7 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-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile is sourced from PubChem (CID 146947678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).