(3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

C18H25F3N4O2 — CID 127021872

IUPAC(3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2C[C@H]3CCN(CC4CC4)C[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4.C2HF3O2/c1-12-6-17-16(18-7-12)20-10-14-4-5-19(8-13-2-3-13)9-15(14)11-20;3-2(4,5)1(6)7/h6-7,13-15H,2-5,8-11H2,1H3;(H,6,7)/t14-,15-;/m1./s1
InChIKeySYNANVJMJRWOSL-CTHHTMFSSA-N
MW386.42 g/mol
LogP2.59
Rot. Bonds3

About (3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

(3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 127021872) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is (3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID127021872
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Name(3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2C[C@H]3CCN(CC4CC4)C[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4.C2HF3O2/c1-12-6-17-16(18-7-12)20-10-14-4-5-19(8-13-2-3-13)9-15(14)11-20;3-2(4,5)1(6)7/h6-7,13-15H,2-5,8-11H2,1H3;(H,6,7)/t14-,15-;/m1./s1
InChIKeySYNANVJMJRWOSL-CTHHTMFSSA-N
XLogP2.59
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 127021872) is (3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is Cc1cnc(N2C[C@H]3CCN(CC4CC4)C[C@@H]3C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is SYNANVJMJRWOSL-CTHHTMFSSA-N. The full InChI is InChI=1S/C16H24N4.C2HF3O2/c1-12-6-17-16(18-7-12)20-10-14-4-5-19(8-13-2-3-13)9-15(14)11-20;3-2(4,5)1(6)7/h6-7,13-15H,2-5,8-11H2,1H3;(H,6,7)/t14-,15-;/m1./s1.
What are the key properties of (3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
(3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 386.42 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).