(3aS,7aS)-5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine

C14H19F3N4 — CID 139021549

IUPAC(3aS,7aS)-5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESCc1cc(C(F)(F)F)nc(N2C[C@H]3CCN(C)C[C@H]3C2)n1
InChIInChI=1S/C14H19F3N4/c1-9-5-12(14(15,16)17)19-13(18-9)21-7-10-3-4-20(2)6-11(10)8-21/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyRLDJCRCZUNZTBH-MNOVXSKESA-N
MW300.33 g/mol
LogP2.19
Rot. Bonds1

About (3aS,7aS)-5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine

(3aS,7aS)-5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (PubChem CID 139021549) has the molecular formula C14H19F3N4 and a molecular weight of 300.33 g/mol. Its IUPAC name is (3aS,7aS)-5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name(3aS,7aS)-5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
PubChem CID139021549
Molecular FormulaC14H19F3N4
Molecular Weight300.33 g/mol
Exact Mass300.16
IUPAC Name(3aS,7aS)-5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESCc1cc(C(F)(F)F)nc(N2C[C@H]3CCN(C)C[C@H]3C2)n1
InChIInChI=1S/C14H19F3N4/c1-9-5-12(14(15,16)17)19-13(18-9)21-7-10-3-4-20(2)6-11(10)8-21/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyRLDJCRCZUNZTBH-MNOVXSKESA-N
XLogP2.19
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,7aS)-5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The IUPAC name of (3aS,7aS)-5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (CID 139021549) is (3aS,7aS)-5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for (3aS,7aS)-5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for (3aS,7aS)-5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is Cc1cc(C(F)(F)F)nc(N2C[C@H]3CCN(C)C[C@H]3C2)n1.
What is the InChIKey of (3aS,7aS)-5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The InChIKey is RLDJCRCZUNZTBH-MNOVXSKESA-N. The full InChI is InChI=1S/C14H19F3N4/c1-9-5-12(14(15,16)17)19-13(18-9)21-7-10-3-4-20(2)6-11(10)8-21/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (3aS,7aS)-5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
(3aS,7aS)-5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine has a molecular weight of 300.33 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 139021549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).