(4aS,7S)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine-2-carboxylic acid

C14H16F3N3O3 — CID 89465992

IUPAC(4aS,7S)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine-2-carboxylic acid
SMILESO=C(O)N1CC[C@@H]2CC[C@H](Oc3cccc(C(F)(F)F)n3)N2C1
InChIInChI=1S/C14H16F3N3O3/c15-14(16,17)10-2-1-3-11(18-10)23-12-5-4-9-6-7-19(13(21)22)8-20(9)12/h1-3,9,12H,4-8H2,(H,21,22)/t9-,12-/m0/s1
InChIKeyMGQPQSTVQCOCKZ-CABZTGNLSA-N
MW331.29 g/mol
LogP2.61
Rot. Bonds2

About (4aS,7S)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine-2-carboxylic acid

(4aS,7S)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine-2-carboxylic acid (PubChem CID 89465992) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is (4aS,7S)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name(4aS,7S)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine-2-carboxylic acid
PubChem CID89465992
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Name(4aS,7S)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine-2-carboxylic acid
SMILESO=C(O)N1CC[C@@H]2CC[C@H](Oc3cccc(C(F)(F)F)n3)N2C1
InChIInChI=1S/C14H16F3N3O3/c15-14(16,17)10-2-1-3-11(18-10)23-12-5-4-9-6-7-19(13(21)22)8-20(9)12/h1-3,9,12H,4-8H2,(H,21,22)/t9-,12-/m0/s1
InChIKeyMGQPQSTVQCOCKZ-CABZTGNLSA-N
XLogP2.61
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,7S)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine-2-carboxylic acid?
The IUPAC name of (4aS,7S)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine-2-carboxylic acid (CID 89465992) is (4aS,7S)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine-2-carboxylic acid.
What is the SMILES notation for (4aS,7S)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine-2-carboxylic acid?
The canonical SMILES for (4aS,7S)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine-2-carboxylic acid is O=C(O)N1CC[C@@H]2CC[C@H](Oc3cccc(C(F)(F)F)n3)N2C1.
What is the InChIKey of (4aS,7S)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine-2-carboxylic acid?
The InChIKey is MGQPQSTVQCOCKZ-CABZTGNLSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c15-14(16,17)10-2-1-3-11(18-10)23-12-5-4-9-6-7-19(13(21)22)8-20(9)12/h1-3,9,12H,4-8H2,(H,21,22)/t9-,12-/m0/s1.
What are the key properties of (4aS,7S)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine-2-carboxylic acid?
(4aS,7S)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine-2-carboxylic acid has a molecular weight of 331.29 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 89465992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).