3-(cyclopropylmethyl)-2-methyl-5-(pyridin-3-ylmethyl)-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];tris(2,2,2-trifluoroacetic acid)

C31H34F9N7O6 — CID 155830410

IUPAC3-(cyclopropylmethyl)-2-methyl-5-(pyridin-3-ylmethyl)-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
SMILESCc1nc2c(n1CC1CC1)CN(Cc1cccnc1)CC21CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N7.3C2HF3O2/c1-19-29-23-22(32(19)16-20-5-6-20)17-30(15-21-4-2-9-26-14-21)18-25(23)7-12-31(13-8-25)24-27-10-3-11-28-24;3*3-2(4,5)1(6)7/h2-4,9-11,14,20H,5-8,12-13,15-18H2,1H3;3*(H,6,7)
InChIKeyVLHHTOIDHARUQK-UHFFFAOYSA-N
MW771.64 g/mol
LogP5.24
Rot. Bonds5

About 3-(cyclopropylmethyl)-2-methyl-5-(pyridin-3-ylmethyl)-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];tris(2,2,2-trifluoroacetic acid)

3-(cyclopropylmethyl)-2-methyl-5-(pyridin-3-ylmethyl)-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];tris(2,2,2-trifluoroacetic acid) (PubChem CID 155830410) has the molecular formula C31H34F9N7O6 and a molecular weight of 771.64 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-2-methyl-5-(pyridin-3-ylmethyl)-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(cyclopropylmethyl)-2-methyl-5-(pyridin-3-ylmethyl)-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
PubChem CID155830410
Molecular FormulaC31H34F9N7O6
Molecular Weight771.64 g/mol
Exact Mass771.24
IUPAC Name3-(cyclopropylmethyl)-2-methyl-5-(pyridin-3-ylmethyl)-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
SMILESCc1nc2c(n1CC1CC1)CN(Cc1cccnc1)CC21CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N7.3C2HF3O2/c1-19-29-23-22(32(19)16-20-5-6-20)17-30(15-21-4-2-9-26-14-21)18-25(23)7-12-31(13-8-25)24-27-10-3-11-28-24;3*3-2(4,5)1(6)7/h2-4,9-11,14,20H,5-8,12-13,15-18H2,1H3;3*(H,6,7)
InChIKeyVLHHTOIDHARUQK-UHFFFAOYSA-N
XLogP5.24
TPSA174.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.64
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-(cyclopropylmethyl)-2-methyl-5-(pyridin-3-ylmethyl)-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-2-methyl-5-(pyridin-3-ylmethyl)-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(cyclopropylmethyl)-2-methyl-5-(pyridin-3-ylmethyl)-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];tris(2,2,2-trifluoroacetic acid) (CID 155830410) is 3-(cyclopropylmethyl)-2-methyl-5-(pyridin-3-ylmethyl)-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(cyclopropylmethyl)-2-methyl-5-(pyridin-3-ylmethyl)-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(cyclopropylmethyl)-2-methyl-5-(pyridin-3-ylmethyl)-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];tris(2,2,2-trifluoroacetic acid) is Cc1nc2c(n1CC1CC1)CN(Cc1cccnc1)CC21CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(cyclopropylmethyl)-2-methyl-5-(pyridin-3-ylmethyl)-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The InChIKey is VLHHTOIDHARUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7.3C2HF3O2/c1-19-29-23-22(32(19)16-20-5-6-20)17-30(15-21-4-2-9-26-14-21)18-25(23)7-12-31(13-8-25)24-27-10-3-11-28-24;3*3-2(4,5)1(6)7/h2-4,9-11,14,20H,5-8,12-13,15-18H2,1H3;3*(H,6,7).
What are the key properties of 3-(cyclopropylmethyl)-2-methyl-5-(pyridin-3-ylmethyl)-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
3-(cyclopropylmethyl)-2-methyl-5-(pyridin-3-ylmethyl)-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];tris(2,2,2-trifluoroacetic acid) has a molecular weight of 771.64 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-2-methyl-5-(pyridin-3-ylmethyl)-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).