1'-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine];2,2,2-trifluoroacetic acid

C24H24F3N5O2 — CID 154890726

IUPAC1'-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(C=Cc4ccccc43)CC2)nc1-c1ccnn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N5.C2HF3O2/c1-16-15-23-21(25-20(16)19-8-12-24-26(19)2)27-13-10-22(11-14-27)9-7-17-5-3-4-6-18(17)22;3-2(4,5)1(6)7/h3-9,12,15H,10-11,13-14H2,1-2H3;(H,6,7)
InChIKeyPABKAQAMGHAEKS-UHFFFAOYSA-N
MW471.48 g/mol
LogP4.38
Rot. Bonds2

About 1'-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine];2,2,2-trifluoroacetic acid

1'-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 154890726) has the molecular formula C24H24F3N5O2 and a molecular weight of 471.48 g/mol. Its IUPAC name is 1'-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID154890726
Molecular FormulaC24H24F3N5O2
Molecular Weight471.48 g/mol
Exact Mass471.19
IUPAC Name1'-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(C=Cc4ccccc43)CC2)nc1-c1ccnn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N5.C2HF3O2/c1-16-15-23-21(25-20(16)19-8-12-24-26(19)2)27-13-10-22(11-14-27)9-7-17-5-3-4-6-18(17)22;3-2(4,5)1(6)7/h3-9,12,15H,10-11,13-14H2,1-2H3;(H,6,7)
InChIKeyPABKAQAMGHAEKS-UHFFFAOYSA-N
XLogP4.38
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine];2,2,2-trifluoroacetic acid (CID 154890726) is 1'-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine];2,2,2-trifluoroacetic acid is Cc1cnc(N2CCC3(C=Cc4ccccc43)CC2)nc1-c1ccnn1C.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is PABKAQAMGHAEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5.C2HF3O2/c1-16-15-23-21(25-20(16)19-8-12-24-26(19)2)27-13-10-22(11-14-27)9-7-17-5-3-4-6-18(17)22;3-2(4,5)1(6)7/h3-9,12,15H,10-11,13-14H2,1-2H3;(H,6,7).
What are the key properties of 1'-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine];2,2,2-trifluoroacetic acid?
1'-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 471.48 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).