[3-(difluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;[3-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C42H40F8N8O5 — CID 159209515

IUPAC[3-(difluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;[3-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC(C(F)F)C4)cc3n2)cc1.COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC(CO)C4)cc3n2)cc1
InChIInChI=1S/C21H19F5N4O2.C21H21F3N4O3/c1-32-14-6-4-12(5-7-14)15-9-17(21(24,25)26)30-18(27-15)10-16(28-30)20(31)29-8-2-3-13(11-29)19(22)23;1-31-15-6-4-14(5-7-15)16-9-18(21(22,23)24)28-19(25-16)10-17(26-28)20(30)27-8-2-3-13(11-27)12-29/h4-7,9-10,13,19H,2-3,8,11H2,1H3;4-7,9-10,13,29H,2-3,8,11-12H2,1H3
InChIKeyKQHUFAULGBWIBJ-UHFFFAOYSA-N
MW888.82 g/mol
LogP7.81
Rot. Bonds8

About [3-(difluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;[3-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

[3-(difluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;[3-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 159209515) has the molecular formula C42H40F8N8O5 and a molecular weight of 888.82 g/mol. Its IUPAC name is [3-(difluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;[3-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[3-(difluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;[3-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID159209515
Molecular FormulaC42H40F8N8O5
Molecular Weight888.82 g/mol
Exact Mass888.30
IUPAC Name[3-(difluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;[3-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC(C(F)F)C4)cc3n2)cc1.COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC(CO)C4)cc3n2)cc1
InChIInChI=1S/C21H19F5N4O2.C21H21F3N4O3/c1-32-14-6-4-12(5-7-14)15-9-17(21(24,25)26)30-18(27-15)10-16(28-30)20(31)29-8-2-3-13(11-29)19(22)23;1-31-15-6-4-14(5-7-15)16-9-18(21(22,23)24)28-19(25-16)10-17(26-28)20(30)27-8-2-3-13(11-27)12-29/h4-7,9-10,13,19H,2-3,8,11H2,1H3;4-7,9-10,13,29H,2-3,8,11-12H2,1H3
InChIKeyKQHUFAULGBWIBJ-UHFFFAOYSA-N
XLogP7.81
TPSA139.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.82
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [3-(difluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;[3-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone with MolForge

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Related Compounds

5-(3,4-dimethoxyphenyl)-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4431057
N-[(Adamantan-1-YL)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine-2-carboxamide
CID 4235035
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl](morpholin-4-yl)methanone
CID 1046563
2-(1-Azepanylcarbonyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1111003
5-(4-Methoxyphenyl)-2-(1-pyrrolidinylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1111004
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1244790
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl](2-methylpiperidin-1-yl)methanone
CID 2872139
Furan-2-yl-[4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone
CID 4327987
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl](4-methylpiperidino)methanone
CID 4422418
[3-Chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
CID 1113800
5-(3,4-Dimethoxyphenyl)-2-(1-piperidinylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1370112
[4-[2-(4-Methoxyphenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-phenylmethanone
CID 44602404

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;[3-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [3-(difluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;[3-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 159209515) is [3-(difluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;[3-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [3-(difluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;[3-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [3-(difluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;[3-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC(C(F)F)C4)cc3n2)cc1.COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC(CO)C4)cc3n2)cc1.
What is the InChIKey of [3-(difluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;[3-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is KQHUFAULGBWIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O2.C21H21F3N4O3/c1-32-14-6-4-12(5-7-14)15-9-17(21(24,25)26)30-18(27-15)10-16(28-30)20(31)29-8-2-3-13(11-29)19(22)23;1-31-15-6-4-14(5-7-15)16-9-18(21(22,23)24)28-19(25-16)10-17(26-28)20(30)27-8-2-3-13(11-27)12-29/h4-7,9-10,13,19H,2-3,8,11H2,1H3;4-7,9-10,13,29H,2-3,8,11-12H2,1H3.
What are the key properties of [3-(difluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;[3-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[3-(difluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;[3-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 888.82 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;[3-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 159209515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).