2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C24H17Cl2F3N6O2S — CID 159256980

About 2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 159256980) has the molecular formula C24H17Cl2F3N6O2S and a molecular weight of 581.41 g/mol. Its IUPAC name is 2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 159256980
• Molecular Formula: C24H17Cl2F3N6O2S
• Molecular Weight: 581.41 g/mol
• Exact Mass: 580.05
• IUPAC Name: 2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
• SMILES: C[C@@H](CC(=O)c1ncnc(Nc2ccncc2)c1Cl)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C24H17Cl2F3N6O2S/c1-12(8-17(36)20-19(26)21(33-11-32-20)34-13-4-6-30-7-5-13)23-31-10-18(38-23)22(37)35-14-2-3-16(25)15(9-14)24(27,28)29/h2-7,9-12H,8H2,1H3,(H,35,37)(H,30,32,33,34)/t12-/m0/s1
• InChIKey: WKDJWMYCGWPYJZ-LBPRGKRZSA-N
• XLogP: 7.03
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.41
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 159256980) is 2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is C[C@@H](CC(=O)c1ncnc(Nc2ccncc2)c1Cl)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.

What is the InChIKey of 2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The InChIKey is WKDJWMYCGWPYJZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H17Cl2F3N6O2S/c1-12(8-17(36)20-19(26)21(33-11-32-20)34-13-4-6-30-7-5-13)23-31-10-18(38-23)22(37)35-14-2-3-16(25)15(9-14)24(27,28)29/h2-7,9-12H,8H2,1H3,(H,35,37)(H,30,32,33,34)/t12-/m0/s1.

What are the key properties of 2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 581.41 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 159256980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).