2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide

C25H24ClF3N6O3 — CID 59652690

IUPAC2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESO=C(Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1)c1cc(NC(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C25H24ClF3N6O3/c26-21-7-6-17(33-23(37)25(27,28)29)13-20(21)22(36)32-18-14-30-24(31-15-18)34-16-4-3-5-19(12-16)38-11-10-35-8-1-2-9-35/h3-7,12-15H,1-2,8-11H2,(H,32,36)(H,33,37)(H,30,31,34)
InChIKeyOIZIURGKGAMGJO-UHFFFAOYSA-N
MW548.95 g/mol
LogP5.10
Rot. Bonds9

About 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide

2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 59652690) has the molecular formula C25H24ClF3N6O3 and a molecular weight of 548.95 g/mol. Its IUPAC name is 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID59652690
Molecular FormulaC25H24ClF3N6O3
Molecular Weight548.95 g/mol
Exact Mass548.16
IUPAC Name2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESO=C(Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1)c1cc(NC(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C25H24ClF3N6O3/c26-21-7-6-17(33-23(37)25(27,28)29)13-20(21)22(36)32-18-14-30-24(31-15-18)34-16-4-3-5-19(12-16)38-11-10-35-8-1-2-9-35/h3-7,12-15H,1-2,8-11H2,(H,32,36)(H,33,37)(H,30,31,34)
InChIKeyOIZIURGKGAMGJO-UHFFFAOYSA-N
XLogP5.10
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.95
LogP ≤ 55.10
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]-5-[(2,2,2-trifluoroacetyl)amino]benzamide?
The IUPAC name of 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 59652690) is 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide?
The canonical SMILES for 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide is O=C(Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1)c1cc(NC(=O)C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide?
The InChIKey is OIZIURGKGAMGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N6O3/c26-21-7-6-17(33-23(37)25(27,28)29)13-20(21)22(36)32-18-14-30-24(31-15-18)34-16-4-3-5-19(12-16)38-11-10-35-8-1-2-9-35/h3-7,12-15H,1-2,8-11H2,(H,32,36)(H,33,37)(H,30,31,34).
What are the key properties of 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide?
2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 548.95 g/mol, XLogP of 5.10, 9 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]-5-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 59652690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).