2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C31H28ClF3N6O3 — CID 59652712

IUPAC2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(C(=O)Nc2cnc(Nc3cccc(OCCN4CCCC4)c3)nc2)c(Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28ClF3N6O3/c32-27-17-23(38-28(42)20-5-3-6-21(15-20)31(33,34)35)9-10-26(27)29(43)39-24-18-36-30(37-19-24)40-22-7-4-8-25(16-22)44-14-13-41-11-1-2-12-41/h3-10,15-19H,1-2,11-14H2,(H,38,42)(H,39,43)(H,36,37,40)
InChIKeyCSBWFTBVMQJWNX-UHFFFAOYSA-N
MW625.05 g/mol
LogP6.87
Rot. Bonds10

About 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]benzamide

2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 59652712) has the molecular formula C31H28ClF3N6O3 and a molecular weight of 625.05 g/mol. Its IUPAC name is 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID59652712
Molecular FormulaC31H28ClF3N6O3
Molecular Weight625.05 g/mol
Exact Mass624.19
IUPAC Name2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(C(=O)Nc2cnc(Nc3cccc(OCCN4CCCC4)c3)nc2)c(Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28ClF3N6O3/c32-27-17-23(38-28(42)20-5-3-6-21(15-20)31(33,34)35)9-10-26(27)29(43)39-24-18-36-30(37-19-24)40-22-7-4-8-25(16-22)44-14-13-41-11-1-2-12-41/h3-10,15-19H,1-2,11-14H2,(H,38,42)(H,39,43)(H,36,37,40)
InChIKeyCSBWFTBVMQJWNX-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 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 59652712) is 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]benzamide is O=C(Nc1ccc(C(=O)Nc2cnc(Nc3cccc(OCCN4CCCC4)c3)nc2)c(Cl)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is CSBWFTBVMQJWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N6O3/c32-27-17-23(38-28(42)20-5-3-6-21(15-20)31(33,34)35)9-10-26(27)29(43)39-24-18-36-30(37-19-24)40-22-7-4-8-25(16-22)44-14-13-41-11-1-2-12-41/h3-10,15-19H,1-2,11-14H2,(H,38,42)(H,39,43)(H,36,37,40).
What are the key properties of 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]benzamide 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 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 59652712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).