2-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine

C16H21F6N7 — CID 137255790

IUPAC2-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESCc1c(C2(N)N=C(N)C(C(F)(F)F)=CN2)cnn1C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C16H21F6N7/c1-9-11(16(24)25-6-12(13(23)27-16)15(20,21)22)7-26-29(9)10-2-4-28(5-3-10)8-14(17,18)19/h6-7,10,25H,2-5,8,24H2,1H3,(H2,23,27)
InChIKeyRCHNXVVTHIPYCB-UHFFFAOYSA-N
MW425.38 g/mol
LogP1.87
Rot. Bonds3

About 2-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine

2-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (PubChem CID 137255790) has the molecular formula C16H21F6N7 and a molecular weight of 425.38 g/mol. Its IUPAC name is 2-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
PubChem CID137255790
Molecular FormulaC16H21F6N7
Molecular Weight425.38 g/mol
Exact Mass425.18
IUPAC Name2-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESCc1c(C2(N)N=C(N)C(C(F)(F)F)=CN2)cnn1C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C16H21F6N7/c1-9-11(16(24)25-6-12(13(23)27-16)15(20,21)22)7-26-29(9)10-2-4-28(5-3-10)8-14(17,18)19/h6-7,10,25H,2-5,8,24H2,1H3,(H2,23,27)
InChIKeyRCHNXVVTHIPYCB-UHFFFAOYSA-N
XLogP1.87
TPSA97.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 2-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (CID 137255790) is 2-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 2-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 2-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is Cc1c(C2(N)N=C(N)C(C(F)(F)F)=CN2)cnn1C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The InChIKey is RCHNXVVTHIPYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F6N7/c1-9-11(16(24)25-6-12(13(23)27-16)15(20,21)22)7-26-29(9)10-2-4-28(5-3-10)8-14(17,18)19/h6-7,10,25H,2-5,8,24H2,1H3,(H2,23,27).
What are the key properties of 2-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
2-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine has a molecular weight of 425.38 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 137255790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).