[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamic acid

C17H22F3N5O4 — CID 66969575

IUPAC[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamic acid
SMILESO=C(O)NC(CC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1)CN1CCCCC1=O
InChIInChI=1S/C17H22F3N5O4/c18-17(19,20)15-11-4-6-25(9-12(11)22-23-15)14(27)7-10(21-16(28)29)8-24-5-2-1-3-13(24)26/h10,21H,1-9H2,(H,22,23)(H,28,29)
InChIKeySYQUMSZUNJKTLK-UHFFFAOYSA-N
MW417.39 g/mol
LogP1.35
Rot. Bonds5

About [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamic acid

[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamic acid (PubChem CID 66969575) has the molecular formula C17H22F3N5O4 and a molecular weight of 417.39 g/mol. Its IUPAC name is [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamic acid
PubChem CID66969575
Molecular FormulaC17H22F3N5O4
Molecular Weight417.39 g/mol
Exact Mass417.16
IUPAC Name[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamic acid
SMILESO=C(O)NC(CC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1)CN1CCCCC1=O
InChIInChI=1S/C17H22F3N5O4/c18-17(19,20)15-11-4-6-25(9-12(11)22-23-15)14(27)7-10(21-16(28)29)8-24-5-2-1-3-13(24)26/h10,21H,1-9H2,(H,22,23)(H,28,29)
InChIKeySYQUMSZUNJKTLK-UHFFFAOYSA-N
XLogP1.35
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamic acid?
The IUPAC name of [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamic acid (CID 66969575) is [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamic acid?
The canonical SMILES for [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamic acid is O=C(O)NC(CC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1)CN1CCCCC1=O.
What is the InChIKey of [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamic acid?
The InChIKey is SYQUMSZUNJKTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O4/c18-17(19,20)15-11-4-6-25(9-12(11)22-23-15)14(27)7-10(21-16(28)29)8-24-5-2-1-3-13(24)26/h10,21H,1-9H2,(H,22,23)(H,28,29).
What are the key properties of [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamic acid?
[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamic acid has a molecular weight of 417.39 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 66969575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).