[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone

C18H21F3N6O — CID 92566043

IUPAC[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone
SMILESCn1nc(C(=O)N2CCCC[C@H]2c2ncc3c(n2)CCNC3)cc1C(F)(F)F
InChIInChI=1S/C18H21F3N6O/c1-26-15(18(19,20)21)8-13(25-26)17(28)27-7-3-2-4-14(27)16-23-10-11-9-22-6-5-12(11)24-16/h8,10,14,22H,2-7,9H2,1H3/t14-/m0/s1
InChIKeyRZDGKFOLPQOOJD-AWEZNQCLSA-N
MW394.40 g/mol
LogP2.24
Rot. Bonds2

About [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone

[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone (PubChem CID 92566043) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone
PubChem CID92566043
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone
SMILESCn1nc(C(=O)N2CCCC[C@H]2c2ncc3c(n2)CCNC3)cc1C(F)(F)F
InChIInChI=1S/C18H21F3N6O/c1-26-15(18(19,20)21)8-13(25-26)17(28)27-7-3-2-4-14(27)16-23-10-11-9-22-6-5-12(11)24-16/h8,10,14,22H,2-7,9H2,1H3/t14-/m0/s1
InChIKeyRZDGKFOLPQOOJD-AWEZNQCLSA-N
XLogP2.24
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone (CID 92566043) is [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone is Cn1nc(C(=O)N2CCCC[C@H]2c2ncc3c(n2)CCNC3)cc1C(F)(F)F.
What is the InChIKey of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone?
The InChIKey is RZDGKFOLPQOOJD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21F3N6O/c1-26-15(18(19,20)21)8-13(25-26)17(28)27-7-3-2-4-14(27)16-23-10-11-9-22-6-5-12(11)24-16/h8,10,14,22H,2-7,9H2,1H3/t14-/m0/s1.
What are the key properties of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone?
[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone has a molecular weight of 394.40 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 92566043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).