(3R)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid

C24H25F3N6O3S — CID 90256727

IUPAC(3R)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1cccc(-c2c[nH]c3ccc(-c4nnc(N5CC[C@@H](N)C5)s4)cc23)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N6OS.C2HF3O2/c1-13(2)29-20-5-3-4-19(25-20)17-11-24-18-7-6-14(10-16(17)18)21-26-27-22(30-21)28-9-8-15(23)12-28;3-2(4,5)1(6)7/h3-7,10-11,13,15,24H,8-9,12,23H2,1-2H3;(H,6,7)/t15-;/m1./s1
InChIKeyBBZHTQQPQMJHTC-XFULWGLBSA-N
MW534.56 g/mol
LogP4.71
Rot. Bonds5

About (3R)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid

(3R)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 90256727) has the molecular formula C24H25F3N6O3S and a molecular weight of 534.56 g/mol. Its IUPAC name is (3R)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID90256727
Molecular FormulaC24H25F3N6O3S
Molecular Weight534.56 g/mol
Exact Mass534.17
IUPAC Name(3R)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1cccc(-c2c[nH]c3ccc(-c4nnc(N5CC[C@@H](N)C5)s4)cc23)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N6OS.C2HF3O2/c1-13(2)29-20-5-3-4-19(25-20)17-11-24-18-7-6-14(10-16(17)18)21-26-27-22(30-21)28-9-8-15(23)12-28;3-2(4,5)1(6)7/h3-7,10-11,13,15,24H,8-9,12,23H2,1-2H3;(H,6,7)/t15-;/m1./s1
InChIKeyBBZHTQQPQMJHTC-XFULWGLBSA-N
XLogP4.71
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (CID 90256727) is (3R)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is CC(C)Oc1cccc(-c2c[nH]c3ccc(-c4nnc(N5CC[C@@H](N)C5)s4)cc23)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BBZHTQQPQMJHTC-XFULWGLBSA-N. The full InChI is InChI=1S/C22H24N6OS.C2HF3O2/c1-13(2)29-20-5-3-4-19(25-20)17-11-24-18-7-6-14(10-16(17)18)21-26-27-22(30-21)28-9-8-15(23)12-28;3-2(4,5)1(6)7/h3-7,10-11,13,15,24H,8-9,12,23H2,1-2H3;(H,6,7)/t15-;/m1./s1.
What are the key properties of (3R)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
(3R)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 534.56 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90256727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).