2-methyl-7-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-4-(trifluoromethyl)-6H-1,6-naphthyridin-5-one

C21H22F3N5O2 — CID 92601024

IUPAC2-methyl-7-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-4-(trifluoromethyl)-6H-1,6-naphthyridin-5-one
SMILESCc1cc(C(F)(F)F)c2c(=O)[nH]c([C@H]3CCCN(C(=O)CCn4cccn4)C3)cc2n1
InChIInChI=1S/C21H22F3N5O2/c1-13-10-15(21(22,23)24)19-17(26-13)11-16(27-20(19)31)14-4-2-7-28(12-14)18(30)5-9-29-8-3-6-25-29/h3,6,8,10-11,14H,2,4-5,7,9,12H2,1H3,(H,27,31)/t14-/m0/s1
InChIKeyGAMUWKRHBZBOJC-AWEZNQCLSA-N
MW433.43 g/mol
LogP3.24
Rot. Bonds4

About 2-methyl-7-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-4-(trifluoromethyl)-6H-1,6-naphthyridin-5-one

2-methyl-7-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-4-(trifluoromethyl)-6H-1,6-naphthyridin-5-one (PubChem CID 92601024) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-methyl-7-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-4-(trifluoromethyl)-6H-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name2-methyl-7-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-4-(trifluoromethyl)-6H-1,6-naphthyridin-5-one
PubChem CID92601024
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name2-methyl-7-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-4-(trifluoromethyl)-6H-1,6-naphthyridin-5-one
SMILESCc1cc(C(F)(F)F)c2c(=O)[nH]c([C@H]3CCCN(C(=O)CCn4cccn4)C3)cc2n1
InChIInChI=1S/C21H22F3N5O2/c1-13-10-15(21(22,23)24)19-17(26-13)11-16(27-20(19)31)14-4-2-7-28(12-14)18(30)5-9-29-8-3-6-25-29/h3,6,8,10-11,14H,2,4-5,7,9,12H2,1H3,(H,27,31)/t14-/m0/s1
InChIKeyGAMUWKRHBZBOJC-AWEZNQCLSA-N
XLogP3.24
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-4-(trifluoromethyl)-6H-1,6-naphthyridin-5-one?
The IUPAC name of 2-methyl-7-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-4-(trifluoromethyl)-6H-1,6-naphthyridin-5-one (CID 92601024) is 2-methyl-7-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-4-(trifluoromethyl)-6H-1,6-naphthyridin-5-one.
What is the SMILES notation for 2-methyl-7-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-4-(trifluoromethyl)-6H-1,6-naphthyridin-5-one?
The canonical SMILES for 2-methyl-7-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-4-(trifluoromethyl)-6H-1,6-naphthyridin-5-one is Cc1cc(C(F)(F)F)c2c(=O)[nH]c([C@H]3CCCN(C(=O)CCn4cccn4)C3)cc2n1.
What is the InChIKey of 2-methyl-7-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-4-(trifluoromethyl)-6H-1,6-naphthyridin-5-one?
The InChIKey is GAMUWKRHBZBOJC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-13-10-15(21(22,23)24)19-17(26-13)11-16(27-20(19)31)14-4-2-7-28(12-14)18(30)5-9-29-8-3-6-25-29/h3,6,8,10-11,14H,2,4-5,7,9,12H2,1H3,(H,27,31)/t14-/m0/s1.
What are the key properties of 2-methyl-7-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-4-(trifluoromethyl)-6H-1,6-naphthyridin-5-one?
2-methyl-7-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-4-(trifluoromethyl)-6H-1,6-naphthyridin-5-one has a molecular weight of 433.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-4-(trifluoromethyl)-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 92601024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).