[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

C31H33ClFN7O3 — CID 146789889

IUPAC[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
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)C6CCNCC6)CC5)c(C)c4)nccn23)c(Cl)c1F
InChIInChI=1S/C31H33ClFN7O3/c1-19-17-21(3-4-22(19)31(42)39-15-13-38(14-16-39)30(41)20-7-9-34-10-8-20)37-28-29-36-18-24(40(29)12-11-35-28)23-5-6-25(43-2)27(33)26(23)32/h3-6,11-12,17-18,20,34H,7-10,13-16H2,1-2H3,(H,35,37)
InChIKeyRVPOHYDILOTYGW-UHFFFAOYSA-N
MW606.10 g/mol
LogP4.53
Rot. Bonds6

About [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

[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 (PubChem CID 146789889) has the molecular formula C31H33ClFN7O3 and a molecular weight of 606.10 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID146789889
Molecular FormulaC31H33ClFN7O3
Molecular Weight606.10 g/mol
Exact Mass605.23
IUPAC Name[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
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)C6CCNCC6)CC5)c(C)c4)nccn23)c(Cl)c1F
InChIInChI=1S/C31H33ClFN7O3/c1-19-17-21(3-4-22(19)31(42)39-15-13-38(14-16-39)30(41)20-7-9-34-10-8-20)37-28-29-36-18-24(40(29)12-11-35-28)23-5-6-25(43-2)27(33)26(23)32/h3-6,11-12,17-18,20,34H,7-10,13-16H2,1-2H3,(H,35,37)
InChIKeyRVPOHYDILOTYGW-UHFFFAOYSA-N
XLogP4.53
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.10
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

13-(3-Imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
CID 46842282
6-chloro-2-ethyl-N-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 53466897
[3-[(5-Chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-morpholin-4-ylmethanone
CID 56667013
1-[(3-Chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea
CID 151731425
N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807620
1-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 156807645
N-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807841
N-[3-chloro-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 165176947
5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide
CID 166463762
US20230348426, Example 717
CID 169319052
2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]benzamide
CID 3588219
4-fluoro-N-[2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]benzamide
CID 4226617

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)C6CCNCC6)CC5)c(C)c4)nccn23)c(Cl)c1F.
What is the InChIKey of [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?
The InChIKey is RVPOHYDILOTYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN7O3/c1-19-17-21(3-4-22(19)31(42)39-15-13-38(14-16-39)30(41)20-7-9-34-10-8-20)37-28-29-36-18-24(40(29)12-11-35-28)23-5-6-25(43-2)27(33)26(23)32/h3-6,11-12,17-18,20,34H,7-10,13-16H2,1-2H3,(H,35,37).
What are the key properties of [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?
[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 has a molecular weight of 606.10 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 146789889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).