4-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-fluoro-4-piperazin-1-yl-2-pyridinyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine

C25H27ClF4N6S — CID 118909449

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-fluoro-4-piperazin-1-yl-2-pyridinyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine

4-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-fluoro-4-piperazin-1-yl-2-pyridinyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine (PubChem CID 118909449) has the molecular formula C25H27ClF4N6S and a molecular weight of 555.05 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-fluoro-4-piperazin-1-yl-2-pyridinyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-fluoro-4-piperazin-1-yl-2-pyridinyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
• PubChem CID: 118909449
• Molecular Formula: C25H27ClF4N6S
• Molecular Weight: 555.05 g/mol
• Exact Mass: 554.16
• IUPAC Name: 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-fluoro-4-piperazin-1-yl-2-pyridinyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
• SMILES: C[C@@H]1CCCN1Cc1sc(Nc2nccc(N3CCNCC3)c2F)nc1-c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H27ClF4N6S/c1-15-3-2-10-36(15)14-20-22(16-4-5-18(26)17(13-16)25(28,29)30)33-24(37-20)34-23-21(27)19(6-7-32-23)35-11-8-31-9-12-35/h4-7,13,15,31H,2-3,8-12,14H2,1H3,(H,32,33,34)/t15-/m1/s1
• InChIKey: BNINBHFOJFEZLF-OAHLLOKOSA-N
• XLogP: 6.15
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.05
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-fluoro-4-piperazin-1-yl-2-pyridinyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?

The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-fluoro-4-piperazin-1-yl-2-pyridinyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine (CID 118909449) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-fluoro-4-piperazin-1-yl-2-pyridinyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-fluoro-4-piperazin-1-yl-2-pyridinyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?

The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-fluoro-4-piperazin-1-yl-2-pyridinyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine is C[C@@H]1CCCN1Cc1sc(Nc2nccc(N3CCNCC3)c2F)nc1-c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-fluoro-4-piperazin-1-yl-2-pyridinyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?

The InChIKey is BNINBHFOJFEZLF-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27ClF4N6S/c1-15-3-2-10-36(15)14-20-22(16-4-5-18(26)17(13-16)25(28,29)30)33-24(37-20)34-23-21(27)19(6-7-32-23)35-11-8-31-9-12-35/h4-7,13,15,31H,2-3,8-12,14H2,1H3,(H,32,33,34)/t15-/m1/s1.

What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-fluoro-4-piperazin-1-yl-2-pyridinyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?

4-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-fluoro-4-piperazin-1-yl-2-pyridinyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine has a molecular weight of 555.05 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-fluoro-4-piperazin-1-yl-2-pyridinyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 118909449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).