2-[5-methyl-4-[2-methyl-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

C18H18F3N5O2S — CID 137049147

IUPAC2-[5-methyl-4-[2-methyl-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(C(F)(F)F)CC2C)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C18H18F3N5O2S/c1-9-7-11(18(19,20)21)3-5-25(9)16(28)12-8-22-26(10(12)2)17-23-13-4-6-29-14(13)15(27)24-17/h4,6,8-9,11H,3,5,7H2,1-2H3,(H,23,24,27)
InChIKeyOPGKMOIMGLFBHX-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.28
Rot. Bonds2

About 2-[5-methyl-4-[2-methyl-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[5-methyl-4-[2-methyl-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137049147) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[5-methyl-4-[2-methyl-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[2-methyl-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137049147
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC Name2-[5-methyl-4-[2-methyl-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(C(F)(F)F)CC2C)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C18H18F3N5O2S/c1-9-7-11(18(19,20)21)3-5-25(9)16(28)12-8-22-26(10(12)2)17-23-13-4-6-29-14(13)15(27)24-17/h4,6,8-9,11H,3,5,7H2,1-2H3,(H,23,24,27)
InChIKeyOPGKMOIMGLFBHX-UHFFFAOYSA-N
XLogP3.28
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[2-methyl-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[5-methyl-4-[2-methyl-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137049147) is 2-[5-methyl-4-[2-methyl-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-methyl-4-[2-methyl-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-methyl-4-[2-methyl-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1c(C(=O)N2CCC(C(F)(F)F)CC2C)cnn1-c1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[2-methyl-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is OPGKMOIMGLFBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-9-7-11(18(19,20)21)3-5-25(9)16(28)12-8-22-26(10(12)2)17-23-13-4-6-29-14(13)15(27)24-17/h4,6,8-9,11H,3,5,7H2,1-2H3,(H,23,24,27).
What are the key properties of 2-[5-methyl-4-[2-methyl-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[5-methyl-4-[2-methyl-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 425.44 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[2-methyl-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137049147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).