5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide

C33H34F4N8O3 — CID 122456468

IUPAC5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCNC(=O)c1cc(Nc2nccc(N(C)c3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1OCCN1CCCC1
InChIInChI=1S/C33H34F4N8O3/c1-38-30(46)27-20-24(7-10-28(27)48-16-15-45-13-3-4-14-45)40-31-39-12-11-29(43-31)44(2)26-8-5-23(6-9-26)41-32(47)42-25-18-21(33(35,36)37)17-22(34)19-25/h5-12,17-20H,3-4,13-16H2,1-2H3,(H,38,46)(H,39,40,43)(H2,41,42,47)
InChIKeyWIPVNSMGIHDIRA-UHFFFAOYSA-N
MW666.68 g/mol
LogP6.62
Rot. Bonds11

About 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide

5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide (PubChem CID 122456468) has the molecular formula C33H34F4N8O3 and a molecular weight of 666.68 g/mol. Its IUPAC name is 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide.

Molecular Properties

Compound Name5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide
PubChem CID122456468
Molecular FormulaC33H34F4N8O3
Molecular Weight666.68 g/mol
Exact Mass666.27
IUPAC Name5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCNC(=O)c1cc(Nc2nccc(N(C)c3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1OCCN1CCCC1
InChIInChI=1S/C33H34F4N8O3/c1-38-30(46)27-20-24(7-10-28(27)48-16-15-45-13-3-4-14-45)40-31-39-12-11-29(43-31)44(2)26-8-5-23(6-9-26)41-32(47)42-25-18-21(33(35,36)37)17-22(34)19-25/h5-12,17-20H,3-4,13-16H2,1-2H3,(H,38,46)(H,39,40,43)(H2,41,42,47)
InChIKeyWIPVNSMGIHDIRA-UHFFFAOYSA-N
XLogP6.62
TPSA123.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.68
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide?
The IUPAC name of 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide (CID 122456468) is 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide.
What is the SMILES notation for 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide?
The canonical SMILES for 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide is CNC(=O)c1cc(Nc2nccc(N(C)c3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1OCCN1CCCC1.
What is the InChIKey of 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide?
The InChIKey is WIPVNSMGIHDIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4N8O3/c1-38-30(46)27-20-24(7-10-28(27)48-16-15-45-13-3-4-14-45)40-31-39-12-11-29(43-31)44(2)26-8-5-23(6-9-26)41-32(47)42-25-18-21(33(35,36)37)17-22(34)19-25/h5-12,17-20H,3-4,13-16H2,1-2H3,(H,38,46)(H,39,40,43)(H2,41,42,47).
What are the key properties of 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide?
5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide has a molecular weight of 666.68 g/mol, XLogP of 6.62, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide is sourced from PubChem (CID 122456468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).