1-[4-fluoro-3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[4-fluoro-3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone

C62H62F8N10O8 — CID 159543952

IUPAC1-[4-fluoro-3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[4-fluoro-3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](CO)c5cc(C(C)=O)ccc5F)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5cc(C(C)=O)ccc5F)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/2C31H31F4N5O4/c2*1-17-15-38(26(16-41)23-13-21(19(3)42)7-10-25(23)32)11-12-39(17)30(43)24-14-36-40-28(31(33,34)35)18(2)27(37-29(24)40)20-5-8-22(44-4)9-6-20/h2*5-10,13-14,17,26,41H,11-12,15-16H2,1-4H3/t17-,26+;17-,26-/m11/s1
InChIKeyMEOFWZJCXKJCHD-CEVNAFIDSA-N
MW1227.22 g/mol
LogP9.91
Rot. Bonds14

About 1-[4-fluoro-3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[4-fluoro-3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone

1-[4-fluoro-3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[4-fluoro-3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone (PubChem CID 159543952) has the molecular formula C62H62F8N10O8 and a molecular weight of 1227.22 g/mol. Its IUPAC name is 1-[4-fluoro-3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[4-fluoro-3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-fluoro-3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[4-fluoro-3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone
PubChem CID159543952
Molecular FormulaC62H62F8N10O8
Molecular Weight1227.22 g/mol
Exact Mass1226.46
IUPAC Name1-[4-fluoro-3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[4-fluoro-3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](CO)c5cc(C(C)=O)ccc5F)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5cc(C(C)=O)ccc5F)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/2C31H31F4N5O4/c2*1-17-15-38(26(16-41)23-13-21(19(3)42)7-10-25(23)32)11-12-39(17)30(43)24-14-36-40-28(31(33,34)35)18(2)27(37-29(24)40)20-5-8-22(44-4)9-6-20/h2*5-10,13-14,17,26,41H,11-12,15-16H2,1-4H3/t17-,26+;17-,26-/m11/s1
InChIKeyMEOFWZJCXKJCHD-CEVNAFIDSA-N
XLogP9.91
TPSA200.54 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.22
LogP ≤ 59.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 1-[4-fluoro-3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[4-fluoro-3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[4-fluoro-3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone?
The IUPAC name of 1-[4-fluoro-3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[4-fluoro-3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone (CID 159543952) is 1-[4-fluoro-3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[4-fluoro-3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-fluoro-3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[4-fluoro-3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-fluoro-3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[4-fluoro-3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone is COc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](CO)c5cc(C(C)=O)ccc5F)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5cc(C(C)=O)ccc5F)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.
What is the InChIKey of 1-[4-fluoro-3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[4-fluoro-3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone?
The InChIKey is MEOFWZJCXKJCHD-CEVNAFIDSA-N. The full InChI is InChI=1S/2C31H31F4N5O4/c2*1-17-15-38(26(16-41)23-13-21(19(3)42)7-10-25(23)32)11-12-39(17)30(43)24-14-36-40-28(31(33,34)35)18(2)27(37-29(24)40)20-5-8-22(44-4)9-6-20/h2*5-10,13-14,17,26,41H,11-12,15-16H2,1-4H3/t17-,26+;17-,26-/m11/s1.
What are the key properties of 1-[4-fluoro-3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[4-fluoro-3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone?
1-[4-fluoro-3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[4-fluoro-3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone has a molecular weight of 1227.22 g/mol, XLogP of 9.91, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[4-fluoro-3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone is sourced from PubChem (CID 159543952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).