N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide

C31H28ClF3N6O3 — CID 24962906

IUPACN-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(NC(=O)c2cnc(Nc3cccc(OCCN4CCCC4)c3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28ClF3N6O3/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/h3-10,15-19H,1-2,11-14H2,(H,38,42)(H,40,43)(H,36,37,39)
InChIKeyPYDCQGFXWZVIHC-UHFFFAOYSA-N
MW625.05 g/mol
LogP6.87
Rot. Bonds10

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

N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide (PubChem CID 24962906) has the molecular formula C31H28ClF3N6O3 and a molecular weight of 625.05 g/mol. Its IUPAC name is N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
PubChem CID24962906
Molecular FormulaC31H28ClF3N6O3
Molecular Weight625.05 g/mol
Exact Mass624.19
IUPAC NameN-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(NC(=O)c2cnc(Nc3cccc(OCCN4CCCC4)c3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28ClF3N6O3/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/h3-10,15-19H,1-2,11-14H2,(H,38,42)(H,40,43)(H,36,37,39)
InChIKeyPYDCQGFXWZVIHC-UHFFFAOYSA-N
XLogP6.87
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.05
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide (CID 24962906) is N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide is O=C(Nc1ccc(Cl)c(NC(=O)c2cnc(Nc3cccc(OCCN4CCCC4)c3)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)anilino]pyrimidine-5-carboxamide?
The InChIKey is PYDCQGFXWZVIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N6O3/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/h3-10,15-19H,1-2,11-14H2,(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)anilino]pyrimidine-5-carboxamide?
N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide has a molecular weight of 625.05 g/mol, XLogP of 6.87, 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)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 24962906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).