N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropane-1-carboxamide

C25H20ClF3N6O2 — CID 155557982

About N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropane-1-carboxamide

N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropane-1-carboxamide (PubChem CID 155557982) has the molecular formula C25H20ClF3N6O2 and a molecular weight of 528.92 g/mol. Its IUPAC name is N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropane-1-carboxamide
• PubChem CID: 155557982
• Molecular Formula: C25H20ClF3N6O2
• Molecular Weight: 528.92 g/mol
• Exact Mass: 528.13
• IUPAC Name: N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropane-1-carboxamide
• SMILES: Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C25H20ClF3N6O2/c1-13-2-3-15(34-23(37)33-14-4-5-18(26)17(10-14)25(27,28)29)11-19(13)35-22(36)24(7-8-24)20-16-6-9-30-21(16)32-12-31-20/h2-6,9-12H,7-8H2,1H3,(H,35,36)(H,30,31,32)(H2,33,34,37)
• InChIKey: HUUUALQMTYEFAV-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 111.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.92
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropane-1-carboxamide (CID 155557982) is N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropane-1-carboxamide is Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1.

What is the InChIKey of N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropane-1-carboxamide?

The InChIKey is HUUUALQMTYEFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N6O2/c1-13-2-3-15(34-23(37)33-14-4-5-18(26)17(10-14)25(27,28)29)11-19(13)35-22(36)24(7-8-24)20-16-6-9-30-21(16)32-12-31-20/h2-6,9-12H,7-8H2,1H3,(H,35,36)(H,30,31,32)(H2,33,34,37).

What are the key properties of N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropane-1-carboxamide?

N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropane-1-carboxamide has a molecular weight of 528.92 g/mol, XLogP of 6.25, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 155557982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).