(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide

C25H25F4N7O4S — CID 175473713

About (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide (PubChem CID 175473713) has the molecular formula C25H25F4N7O4S and a molecular weight of 595.58 g/mol. Its IUPAC name is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide
• PubChem CID: 175473713
• Molecular Formula: C25H25F4N7O4S
• Molecular Weight: 595.58 g/mol
• Exact Mass: 595.16
• IUPAC Name: (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide
• SMILES: Cc1sc(NC(=O)[C@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)nc1-c1ccc(N2CC[C@H](OC(F)(F)F)C2)c(F)c1
• InChI: InChI=1S/C25H25F4N7O4S/c1-12(36-11-30-20-19(36)22(38)34(4)24(39)33(20)3)21(37)32-23-31-18(13(2)41-23)14-5-6-17(16(26)9-14)35-8-7-15(10-35)40-25(27,28)29/h5-6,9,11-12,15H,7-8,10H2,1-4H3,(H,31,32,37)/t12-,15-/m0/s1
• InChIKey: TVHNLKZOKMDEEZ-WFASDCNBSA-N
• XLogP: 3.32
• TPSA: 116.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide?

The IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide (CID 175473713) is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide is Cc1sc(NC(=O)[C@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)nc1-c1ccc(N2CC[C@H](OC(F)(F)F)C2)c(F)c1.

What is the InChIKey of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide?

The InChIKey is TVHNLKZOKMDEEZ-WFASDCNBSA-N. The full InChI is InChI=1S/C25H25F4N7O4S/c1-12(36-11-30-20-19(36)22(38)34(4)24(39)33(20)3)21(37)32-23-31-18(13(2)41-23)14-5-6-17(16(26)9-14)35-8-7-15(10-35)40-25(27,28)29/h5-6,9,11-12,15H,7-8,10H2,1-4H3,(H,31,32,37)/t12-,15-/m0/s1.

What are the key properties of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide?

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide has a molecular weight of 595.58 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 175473713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).