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

C19H17F3N4O2S — CID 137049338

IUPAC2-[3-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(C(F)(F)F)CC2)ccnc1-c1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C19H17F3N4O2S/c1-10-12(18(28)26-7-3-11(4-8-26)19(20,21)22)2-6-23-14(10)16-24-13-5-9-29-15(13)17(27)25-16/h2,5-6,9,11H,3-4,7-8H2,1H3,(H,24,25,27)
InChIKeyAESYQTVRBHFCEN-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.77
Rot. Bonds2

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

2-[3-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137049338) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is 2-[3-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137049338
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC Name2-[3-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(C(F)(F)F)CC2)ccnc1-c1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C19H17F3N4O2S/c1-10-12(18(28)26-7-3-11(4-8-26)19(20,21)22)2-6-23-14(10)16-24-13-5-9-29-15(13)17(27)25-16/h2,5-6,9,11H,3-4,7-8H2,1H3,(H,24,25,27)
InChIKeyAESYQTVRBHFCEN-UHFFFAOYSA-N
XLogP3.77
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[3-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137049338) is 2-[3-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)ccnc1-c1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[3-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is AESYQTVRBHFCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c1-10-12(18(28)26-7-3-11(4-8-26)19(20,21)22)2-6-23-14(10)16-24-13-5-9-29-15(13)17(27)25-16/h2,5-6,9,11H,3-4,7-8H2,1H3,(H,24,25,27).
What are the key properties of 2-[3-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[3-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 422.43 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137049338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).