2-[4-[5-cyclopropyl-2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone

C21H24F5N7O — CID 172541766

IUPAC2-[4-[5-cyclopropyl-2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone
SMILESO=C(Cn1cc(-c2nc(N3CC[C@@H]3C(F)F)nc(C(F)(F)F)c2C2CC2)cn1)N1CCNCC1
InChIInChI=1S/C21H24F5N7O/c22-19(23)14-3-6-33(14)20-29-17(16(12-1-2-12)18(30-20)21(24,25)26)13-9-28-32(10-13)11-15(34)31-7-4-27-5-8-31/h9-10,12,14,19,27H,1-8,11H2/t14-/m1/s1
InChIKeyUMQVTTFXIFHCKG-CQSZACIVSA-N
MW485.46 g/mol
LogP2.51
Rot. Bonds6

About 2-[4-[5-cyclopropyl-2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone

2-[4-[5-cyclopropyl-2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone (PubChem CID 172541766) has the molecular formula C21H24F5N7O and a molecular weight of 485.46 g/mol. Its IUPAC name is 2-[4-[5-cyclopropyl-2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[5-cyclopropyl-2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone
PubChem CID172541766
Molecular FormulaC21H24F5N7O
Molecular Weight485.46 g/mol
Exact Mass485.20
IUPAC Name2-[4-[5-cyclopropyl-2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone
SMILESO=C(Cn1cc(-c2nc(N3CC[C@@H]3C(F)F)nc(C(F)(F)F)c2C2CC2)cn1)N1CCNCC1
InChIInChI=1S/C21H24F5N7O/c22-19(23)14-3-6-33(14)20-29-17(16(12-1-2-12)18(30-20)21(24,25)26)13-9-28-32(10-13)11-15(34)31-7-4-27-5-8-31/h9-10,12,14,19,27H,1-8,11H2/t14-/m1/s1
InChIKeyUMQVTTFXIFHCKG-CQSZACIVSA-N
XLogP2.51
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[5-cyclopropyl-2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone with MolForge

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Related Compounds

2-[4-[8-[(2S)-2-methylazetidin-1-yl]-5-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone
CID 172621636
2-[4-[3-chloro-8-[(2R)-2-(trifluoromethyl)azetidin-1-yl]imidazo[1,2-a]pyrazin-6-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone
CID 172621762
2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride
CID 121226431
2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone
CID 71808815
tert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate
CID 155402559
ethyl 2-[4-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate
CID 118550959
2-[4-[8-(azetidin-1-yl)-3-chloroimidazo[1,2-a]pyrazin-6-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone
CID 172621797
2-(2-propan-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 118872124
2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenoxy]-1-piperazin-1-ylethanone
CID 168954060
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 21070969
1-piperazin-1-yl-2-pyrazol-1-ylethanone
CID 23070038
2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 71801682

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-cyclopropyl-2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[4-[5-cyclopropyl-2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone (CID 172541766) is 2-[4-[5-cyclopropyl-2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[4-[5-cyclopropyl-2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[4-[5-cyclopropyl-2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone is O=C(Cn1cc(-c2nc(N3CC[C@@H]3C(F)F)nc(C(F)(F)F)c2C2CC2)cn1)N1CCNCC1.
What is the InChIKey of 2-[4-[5-cyclopropyl-2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone?
The InChIKey is UMQVTTFXIFHCKG-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24F5N7O/c22-19(23)14-3-6-33(14)20-29-17(16(12-1-2-12)18(30-20)21(24,25)26)13-9-28-32(10-13)11-15(34)31-7-4-27-5-8-31/h9-10,12,14,19,27H,1-8,11H2/t14-/m1/s1.
What are the key properties of 2-[4-[5-cyclopropyl-2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone?
2-[4-[5-cyclopropyl-2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone has a molecular weight of 485.46 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-cyclopropyl-2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone is sourced from PubChem (CID 172541766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).