N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide

C25H19ClF3N5O2 — CID 155512875

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 155512875) has the molecular formula C25H19ClF3N5O2 and a molecular weight of 513.91 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 155512875
• Molecular Formula: C25H19ClF3N5O2
• Molecular Weight: 513.91 g/mol
• Exact Mass: 513.12
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C25H19ClF3N5O2/c1-13-2-3-14(22(35)33-15-4-5-18(26)17(11-15)25(27,28)29)10-19(13)34-23(36)24(7-8-24)20-16-6-9-30-21(16)32-12-31-20/h2-6,9-12H,7-8H2,1H3,(H,33,35)(H,34,36)(H,30,31,32)
• InChIKey: JLJLHDXHENENSD-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.91
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide (CID 155512875) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide is Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide?

The InChIKey is JLJLHDXHENENSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N5O2/c1-13-2-3-14(22(35)33-15-4-5-18(26)17(11-15)25(27,28)29)10-19(13)34-23(36)24(7-8-24)20-16-6-9-30-21(16)32-12-31-20/h2-6,9-12H,7-8H2,1H3,(H,33,35)(H,34,36)(H,30,31,32).

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide?

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 513.91 g/mol, XLogP of 5.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 155512875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).