(3S)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]tricyclo[3.2.1.01,5]octane-3-carboxylic acid

C25H22F3N3O3 — CID 166888976

IUPAC(3S)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]tricyclo[3.2.1.01,5]octane-3-carboxylic acid
SMILESO=C(NC1CC23C[C@H](C(=O)O)CC12C3)c1nccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C25H22F3N3O3/c26-25(27,28)17-3-1-14(2-4-17)12-31-8-6-15-5-7-29-19(20(15)31)21(32)30-18-11-23-9-16(22(33)34)10-24(18,23)13-23/h1-8,16,18H,9-13H2,(H,30,32)(H,33,34)/t16-,18?,23?,24?/m0/s1
InChIKeyJVVVABQXVAFNBG-BJFKBYQGSA-N
MW469.46 g/mol
LogP4.48
Rot. Bonds5

About (3S)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]tricyclo[3.2.1.01,5]octane-3-carboxylic acid

(3S)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]tricyclo[3.2.1.01,5]octane-3-carboxylic acid (PubChem CID 166888976) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is (3S)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]tricyclo[3.2.1.01,5]octane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]tricyclo[3.2.1.01,5]octane-3-carboxylic acid
PubChem CID166888976
Molecular FormulaC25H22F3N3O3
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Name(3S)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]tricyclo[3.2.1.01,5]octane-3-carboxylic acid
SMILESO=C(NC1CC23C[C@H](C(=O)O)CC12C3)c1nccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C25H22F3N3O3/c26-25(27,28)17-3-1-14(2-4-17)12-31-8-6-15-5-7-29-19(20(15)31)21(32)30-18-11-23-9-16(22(33)34)10-24(18,23)13-23/h1-8,16,18H,9-13H2,(H,30,32)(H,33,34)/t16-,18?,23?,24?/m0/s1
InChIKeyJVVVABQXVAFNBG-BJFKBYQGSA-N
XLogP4.48
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]tricyclo[3.2.1.01,5]octane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]tricyclo[3.2.1.01,5]octane-3-carboxylic acid?
The IUPAC name of (3S)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]tricyclo[3.2.1.01,5]octane-3-carboxylic acid (CID 166888976) is (3S)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]tricyclo[3.2.1.01,5]octane-3-carboxylic acid.
What is the SMILES notation for (3S)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]tricyclo[3.2.1.01,5]octane-3-carboxylic acid?
The canonical SMILES for (3S)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]tricyclo[3.2.1.01,5]octane-3-carboxylic acid is O=C(NC1CC23C[C@H](C(=O)O)CC12C3)c1nccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of (3S)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]tricyclo[3.2.1.01,5]octane-3-carboxylic acid?
The InChIKey is JVVVABQXVAFNBG-BJFKBYQGSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c26-25(27,28)17-3-1-14(2-4-17)12-31-8-6-15-5-7-29-19(20(15)31)21(32)30-18-11-23-9-16(22(33)34)10-24(18,23)13-23/h1-8,16,18H,9-13H2,(H,30,32)(H,33,34)/t16-,18?,23?,24?/m0/s1.
What are the key properties of (3S)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]tricyclo[3.2.1.01,5]octane-3-carboxylic acid?
(3S)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]tricyclo[3.2.1.01,5]octane-3-carboxylic acid has a molecular weight of 469.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]tricyclo[3.2.1.01,5]octane-3-carboxylic acid is sourced from PubChem (CID 166888976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).