1-(cyclopropylmethyl)-1'-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine];2,2,2-trifluoroacetic acid

C22H25F3N4O2 — CID 118744017

IUPAC1-(cyclopropylmethyl)-1'-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CN(CC2CC2)c2ccccc23)nc1
InChIInChI=1S/C20H24N4.C2HF3O2/c1-2-5-18-17(4-1)20(15-24(18)14-16-6-7-16)8-12-23(13-9-20)19-21-10-3-11-22-19;3-2(4,5)1(6)7/h1-5,10-11,16H,6-9,12-15H2;(H,6,7)
InChIKeyMTPYBFHWVVUORP-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.88
Rot. Bonds3

About 1-(cyclopropylmethyl)-1'-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine];2,2,2-trifluoroacetic acid

1-(cyclopropylmethyl)-1'-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 118744017) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-1'-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-1'-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID118744017
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name1-(cyclopropylmethyl)-1'-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CN(CC2CC2)c2ccccc23)nc1
InChIInChI=1S/C20H24N4.C2HF3O2/c1-2-5-18-17(4-1)20(15-24(18)14-16-6-7-16)8-12-23(13-9-20)19-21-10-3-11-22-19;3-2(4,5)1(6)7/h1-5,10-11,16H,6-9,12-15H2;(H,6,7)
InChIKeyMTPYBFHWVVUORP-UHFFFAOYSA-N
XLogP3.88
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3-Dihydro-indol-1-yl)-(1-pyrimidin-2-yl-piperidin-3-yl)-methanone
CID 653143
(3R,4R)-1-pyrimidin-2-yl-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid
CID 49797233
1-(2,3-Dihydroindol-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 2351747
1'-(Cyclopropylmethyl)-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 118747015
3-(2,3-Dihydroindol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 40010252
1-(cyclopropylmethyl)-1'-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine]
CID 97503920
1'-(oxan-4-yl)-1-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine]
CID 97503938
1'-(oxolan-3-ylmethyl)-1-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine]
CID 118742596
N-[[(3aR,4R,7aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 127022569
1-Phenyl-2-(pyrimidin-2-yl)-1-(trifluoromethyl)-1,1a,2,6b-tetrahydrocyclopropa[b]indole
CID 172643264
CID 178411683
CID 178411683
CID 178411686
CID 178411686

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-1'-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclopropylmethyl)-1'-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine];2,2,2-trifluoroacetic acid (CID 118744017) is 1-(cyclopropylmethyl)-1'-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-1'-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-1'-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine];2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CN(CC2CC2)c2ccccc23)nc1.
What is the InChIKey of 1-(cyclopropylmethyl)-1'-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is MTPYBFHWVVUORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4.C2HF3O2/c1-2-5-18-17(4-1)20(15-24(18)14-16-6-7-16)8-12-23(13-9-20)19-21-10-3-11-22-19;3-2(4,5)1(6)7/h1-5,10-11,16H,6-9,12-15H2;(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-1'-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine];2,2,2-trifluoroacetic acid?
1-(cyclopropylmethyl)-1'-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 434.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-1'-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).