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

C28H33F6N7O4S — CID 155844205

IUPAC5-[[3-(cyclopropylmethyl)-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1Cc2c(nc(C)n2CC2CC2)C2(CCN(c3ncccn3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N7S.2C2HF3O2/c1-17-21(32-16-27-17)14-29-13-20-22(28-18(2)31(20)12-19-4-5-19)24(15-29)6-10-30(11-7-24)23-25-8-3-9-26-23;2*3-2(4,5)1(6)7/h3,8-9,16,19H,4-7,10-15H2,1-2H3;2*(H,6,7)
InChIKeyGMAJWOUCWLVJQN-UHFFFAOYSA-N
MW677.67 g/mol
LogP4.98
Rot. Bonds5

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

5-[[3-(cyclopropylmethyl)-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155844205) has the molecular formula C28H33F6N7O4S and a molecular weight of 677.67 g/mol. Its IUPAC name is 5-[[3-(cyclopropylmethyl)-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-[[3-(cyclopropylmethyl)-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155844205
Molecular FormulaC28H33F6N7O4S
Molecular Weight677.67 g/mol
Exact Mass677.22
IUPAC Name5-[[3-(cyclopropylmethyl)-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1Cc2c(nc(C)n2CC2CC2)C2(CCN(c3ncccn3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N7S.2C2HF3O2/c1-17-21(32-16-27-17)14-29-13-20-22(28-18(2)31(20)12-19-4-5-19)24(15-29)6-10-30(11-7-24)23-25-8-3-9-26-23;2*3-2(4,5)1(6)7/h3,8-9,16,19H,4-7,10-15H2,1-2H3;2*(H,6,7)
InChIKeyGMAJWOUCWLVJQN-UHFFFAOYSA-N
XLogP4.98
TPSA137.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.67
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(cyclopropylmethyl)-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-[[3-(cyclopropylmethyl)-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155844205) is 5-[[3-(cyclopropylmethyl)-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-[[3-(cyclopropylmethyl)-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-[[3-(cyclopropylmethyl)-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1Cc2c(nc(C)n2CC2CC2)C2(CCN(c3ncccn3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[3-(cyclopropylmethyl)-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GMAJWOUCWLVJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7S.2C2HF3O2/c1-17-21(32-16-27-17)14-29-13-20-22(28-18(2)31(20)12-19-4-5-19)24(15-29)6-10-30(11-7-24)23-25-8-3-9-26-23;2*3-2(4,5)1(6)7/h3,8-9,16,19H,4-7,10-15H2,1-2H3;2*(H,6,7).
What are the key properties of 5-[[3-(cyclopropylmethyl)-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
5-[[3-(cyclopropylmethyl)-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 677.67 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(cyclopropylmethyl)-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).