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

C32H31F3N6O3 — CID 59652686

IUPAC2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1
InChIInChI=1S/C32H31F3N6O3/c1-21-10-11-25(38-29(42)22-6-4-7-23(16-22)32(33,34)35)18-28(21)30(43)39-26-19-36-31(37-20-26)40-24-8-5-9-27(17-24)44-15-14-41-12-2-3-13-41/h4-11,16-20H,2-3,12-15H2,1H3,(H,38,42)(H,39,43)(H,36,37,40)
InChIKeyHFBZSRIOEWWNFW-UHFFFAOYSA-N
MW604.63 g/mol
LogP6.53
Rot. Bonds10

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

2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 59652686) has the molecular formula C32H31F3N6O3 and a molecular weight of 604.63 g/mol. Its IUPAC name is 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID59652686
Molecular FormulaC32H31F3N6O3
Molecular Weight604.63 g/mol
Exact Mass604.24
IUPAC Name2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1
InChIInChI=1S/C32H31F3N6O3/c1-21-10-11-25(38-29(42)22-6-4-7-23(16-22)32(33,34)35)18-28(21)30(43)39-26-19-36-31(37-20-26)40-24-8-5-9-27(17-24)44-15-14-41-12-2-3-13-41/h4-11,16-20H,2-3,12-15H2,1H3,(H,38,42)(H,39,43)(H,36,37,40)
InChIKeyHFBZSRIOEWWNFW-UHFFFAOYSA-N
XLogP6.53
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 59652686) is 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1.
What is the InChIKey of 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is HFBZSRIOEWWNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O3/c1-21-10-11-25(38-29(42)22-6-4-7-23(16-22)32(33,34)35)18-28(21)30(43)39-26-19-36-31(37-20-26)40-24-8-5-9-27(17-24)44-15-14-41-12-2-3-13-41/h4-11,16-20H,2-3,12-15H2,1H3,(H,38,42)(H,39,43)(H,36,37,40).
What are the key properties of 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 604.63 g/mol, XLogP of 6.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 59652686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).