N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-yl]amino]pyrimidine-5-carboxamide

C31H30ClF3N6O3 — CID 143609660

About N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-yl]amino]pyrimidine-5-carboxamide

N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-yl]amino]pyrimidine-5-carboxamide (PubChem CID 143609660) has the molecular formula C31H30ClF3N6O3 and a molecular weight of 627.07 g/mol. Its IUPAC name is N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-yl]amino]pyrimidine-5-carboxamide
• PubChem CID: 143609660
• Molecular Formula: C31H30ClF3N6O3
• Molecular Weight: 627.07 g/mol
• Exact Mass: 626.20
• IUPAC Name: N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-yl]amino]pyrimidine-5-carboxamide
• SMILES: O=C(Nc1ccc(Cl)c(NC(=O)c2cnc(NC3=CC(OCCN4CCCC4)=CCC3)nc2)c1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H30ClF3N6O3/c32-26-10-9-24(38-28(42)20-5-3-6-22(15-20)31(33,34)35)17-27(26)40-29(43)21-18-36-30(37-19-21)39-23-7-4-8-25(16-23)44-14-13-41-11-1-2-12-41/h3,5-6,8-10,15-19H,1-2,4,7,11-14H2,(H,38,42)(H,40,43)(H,36,37,39)
• InChIKey: SWBAJRGPFZRYEM-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.07
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-yl]amino]pyrimidine-5-carboxamide (CID 143609660) is N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-yl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-yl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-yl]amino]pyrimidine-5-carboxamide is O=C(Nc1ccc(Cl)c(NC(=O)c2cnc(NC3=CC(OCCN4CCCC4)=CCC3)nc2)c1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-yl]amino]pyrimidine-5-carboxamide?

The InChIKey is SWBAJRGPFZRYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF3N6O3/c32-26-10-9-24(38-28(42)20-5-3-6-22(15-20)31(33,34)35)17-27(26)40-29(43)21-18-36-30(37-19-21)39-23-7-4-8-25(16-23)44-14-13-41-11-1-2-12-41/h3,5-6,8-10,15-19H,1-2,4,7,11-14H2,(H,38,42)(H,40,43)(H,36,37,39).

What are the key properties of N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-yl]amino]pyrimidine-5-carboxamide?

N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 627.07 g/mol, XLogP of 6.74, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 143609660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).