[(2R)-4-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C29H28F5N5O2 — CID 25106759

IUPAC[(2R)-4-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](C)c5ccc(F)c(F)c5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C29H28F5N5O2/c1-16-15-37(18(3)20-7-10-23(30)24(31)13-20)11-12-38(16)28(40)22-14-35-39-26(29(32,33)34)17(2)25(36-27(22)39)19-5-8-21(41-4)9-6-19/h5-10,13-14,16,18H,11-12,15H2,1-4H3/t16-,18+/m1/s1
InChIKeyZVUWBUAISPMQFS-AEFFLSMTSA-N
MW573.57 g/mol
LogP5.92
Rot. Bonds5

About [(2R)-4-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[(2R)-4-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 25106759) has the molecular formula C29H28F5N5O2 and a molecular weight of 573.57 g/mol. Its IUPAC name is [(2R)-4-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[(2R)-4-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID25106759
Molecular FormulaC29H28F5N5O2
Molecular Weight573.57 g/mol
Exact Mass573.22
IUPAC Name[(2R)-4-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](C)c5ccc(F)c(F)c5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C29H28F5N5O2/c1-16-15-37(18(3)20-7-10-23(30)24(31)13-20)11-12-38(16)28(40)22-14-35-39-26(29(32,33)34)17(2)25(36-27(22)39)19-5-8-21(41-4)9-6-19/h5-10,13-14,16,18H,11-12,15H2,1-4H3/t16-,18+/m1/s1
InChIKeyZVUWBUAISPMQFS-AEFFLSMTSA-N
XLogP5.92
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [(2R)-4-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 25106759) is [(2R)-4-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [(2R)-4-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [(2R)-4-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](C)c5ccc(F)c(F)c5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.
What is the InChIKey of [(2R)-4-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is ZVUWBUAISPMQFS-AEFFLSMTSA-N. The full InChI is InChI=1S/C29H28F5N5O2/c1-16-15-37(18(3)20-7-10-23(30)24(31)13-20)11-12-38(16)28(40)22-14-35-39-26(29(32,33)34)17(2)25(36-27(22)39)19-5-8-21(41-4)9-6-19/h5-10,13-14,16,18H,11-12,15H2,1-4H3/t16-,18+/m1/s1.
What are the key properties of [(2R)-4-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[(2R)-4-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 573.57 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 25106759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).