10-(2-oxopiperidin-1-yl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;2,2,2-trifluoroacetic acid

C22H24F3N5O4 — CID 137053855

IUPAC10-(2-oxopiperidin-1-yl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCCN1c1cccc2nn3c(C4CCNCC4)cc(=O)[nH]c3c12
InChIInChI=1S/C20H23N5O2.C2HF3O2/c26-17-12-16(13-7-9-21-10-8-13)25-20(22-17)19-14(23-25)4-3-5-15(19)24-11-2-1-6-18(24)27;3-2(4,5)1(6)7/h3-5,12-13,21H,1-2,6-11H2,(H,22,26);(H,6,7)
InChIKeyWXGDAMRLYWKSIV-UHFFFAOYSA-N
MW479.46 g/mol
LogP2.79
Rot. Bonds2

About 10-(2-oxopiperidin-1-yl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;2,2,2-trifluoroacetic acid

10-(2-oxopiperidin-1-yl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 137053855) has the molecular formula C22H24F3N5O4 and a molecular weight of 479.46 g/mol. Its IUPAC name is 10-(2-oxopiperidin-1-yl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-(2-oxopiperidin-1-yl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;2,2,2-trifluoroacetic acid
PubChem CID137053855
Molecular FormulaC22H24F3N5O4
Molecular Weight479.46 g/mol
Exact Mass479.18
IUPAC Name10-(2-oxopiperidin-1-yl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCCN1c1cccc2nn3c(C4CCNCC4)cc(=O)[nH]c3c12
InChIInChI=1S/C20H23N5O2.C2HF3O2/c26-17-12-16(13-7-9-21-10-8-13)25-20(22-17)19-14(23-25)4-3-5-15(19)24-11-2-1-6-18(24)27;3-2(4,5)1(6)7/h3-5,12-13,21H,1-2,6-11H2,(H,22,26);(H,6,7)
InChIKeyWXGDAMRLYWKSIV-UHFFFAOYSA-N
XLogP2.79
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-(2-oxopiperidin-1-yl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-(2-oxopiperidin-1-yl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;2,2,2-trifluoroacetic acid (CID 137053855) is 10-(2-oxopiperidin-1-yl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-(2-oxopiperidin-1-yl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-(2-oxopiperidin-1-yl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCCCN1c1cccc2nn3c(C4CCNCC4)cc(=O)[nH]c3c12.
What is the InChIKey of 10-(2-oxopiperidin-1-yl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is WXGDAMRLYWKSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2.C2HF3O2/c26-17-12-16(13-7-9-21-10-8-13)25-20(22-17)19-14(23-25)4-3-5-15(19)24-11-2-1-6-18(24)27;3-2(4,5)1(6)7/h3-5,12-13,21H,1-2,6-11H2,(H,22,26);(H,6,7).
What are the key properties of 10-(2-oxopiperidin-1-yl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;2,2,2-trifluoroacetic acid?
10-(2-oxopiperidin-1-yl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 479.46 g/mol, XLogP of 2.79, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-oxopiperidin-1-yl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137053855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).