5-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid

C14H15ClF3N5O4S2 — CID 146421908

IUPAC5-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Nc1cscn1)c1cnc(N[C@@H]2CCNC2)c(Cl)c1
InChIInChI=1S/C12H14ClN5O2S2.C2HF3O2/c13-10-3-9(22(19,20)18-11-6-21-7-16-11)5-15-12(10)17-8-1-2-14-4-8;3-2(4,5)1(6)7/h3,5-8,14,18H,1-2,4H2,(H,15,17);(H,6,7)/t8-;/m1./s1
InChIKeySPLAALYZLFNGQF-DDWIOCJRSA-N
MW473.89 g/mol
LogP2.40
Rot. Bonds5

About 5-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid

5-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146421908) has the molecular formula C14H15ClF3N5O4S2 and a molecular weight of 473.89 g/mol. Its IUPAC name is 5-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146421908
Molecular FormulaC14H15ClF3N5O4S2
Molecular Weight473.89 g/mol
Exact Mass473.02
IUPAC Name5-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Nc1cscn1)c1cnc(N[C@@H]2CCNC2)c(Cl)c1
InChIInChI=1S/C12H14ClN5O2S2.C2HF3O2/c13-10-3-9(22(19,20)18-11-6-21-7-16-11)5-15-12(10)17-8-1-2-14-4-8;3-2(4,5)1(6)7/h3,5-8,14,18H,1-2,4H2,(H,15,17);(H,6,7)/t8-;/m1./s1
InChIKeySPLAALYZLFNGQF-DDWIOCJRSA-N
XLogP2.40
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.89
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid (CID 146421908) is 5-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(Nc1cscn1)c1cnc(N[C@@H]2CCNC2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is SPLAALYZLFNGQF-DDWIOCJRSA-N. The full InChI is InChI=1S/C12H14ClN5O2S2.C2HF3O2/c13-10-3-9(22(19,20)18-11-6-21-7-16-11)5-15-12(10)17-8-1-2-14-4-8;3-2(4,5)1(6)7/h3,5-8,14,18H,1-2,4H2,(H,15,17);(H,6,7)/t8-;/m1./s1.
What are the key properties of 5-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?
5-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 473.89 g/mol, XLogP of 2.40, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146421908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).