1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H14F3N3O2 — CID 154868871

IUPAC1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2cc3cnccc3[nH]2)C1
InChIInChI=1S/C14H14F3N3O2/c15-14(16,17)13(12(21)22)2-4-20(8-13)7-10-5-9-6-18-3-1-11(9)19-10/h1,3,5-6,19H,2,4,7-8H2,(H,21,22)
InChIKeyWDTKNIQIABBJNR-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.40
Rot. Bonds3

About 1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 154868871) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID154868871
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2cc3cnccc3[nH]2)C1
InChIInChI=1S/C14H14F3N3O2/c15-14(16,17)13(12(21)22)2-4-20(8-13)7-10-5-9-6-18-3-1-11(9)19-10/h1,3,5-6,19H,2,4,7-8H2,(H,21,22)
InChIKeyWDTKNIQIABBJNR-UHFFFAOYSA-N
XLogP2.40
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-oxo-1H-quinolin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 166267205
1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 105404636
1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227073
1-[(3-cyclopropylimidazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66142293
1-[(2-bromo-5-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708560
1-(1,2-oxazol-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709463
1-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710730
1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65061313
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708198
1-[(5-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709452
1-[(3-bromo-4-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 83233578
2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-indole-5-carboxylic acid
CID 156898016

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 154868871) is 1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(Cc2cc3cnccc3[nH]2)C1.
What is the InChIKey of 1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WDTKNIQIABBJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c15-14(16,17)13(12(21)22)2-4-20(8-13)7-10-5-9-6-18-3-1-11(9)19-10/h1,3,5-6,19H,2,4,7-8H2,(H,21,22).
What are the key properties of 1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 313.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154868871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).