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

C31H30ClFN6O3 — CID 71130953

IUPAC2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3cccc(OCCN4CCCC4)c3)nc2)c1)c1cccc(CF)c1
InChIInChI=1S/C31H30ClFN6O3/c32-28-10-9-24(36-29(40)22-6-3-5-21(15-22)18-33)17-27(28)30(41)37-25-19-34-31(35-20-25)38-23-7-4-8-26(16-23)42-14-13-39-11-1-2-12-39/h3-10,15-17,19-20H,1-2,11-14,18H2,(H,36,40)(H,37,41)(H,34,35,38)
InChIKeyWPPGQBNPCXHOSE-UHFFFAOYSA-N
MW589.07 g/mol
LogP6.32
Rot. Bonds11

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

2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide (PubChem CID 71130953) has the molecular formula C31H30ClFN6O3 and a molecular weight of 589.07 g/mol. Its IUPAC name is 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide
PubChem CID71130953
Molecular FormulaC31H30ClFN6O3
Molecular Weight589.07 g/mol
Exact Mass588.21
IUPAC Name2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3cccc(OCCN4CCCC4)c3)nc2)c1)c1cccc(CF)c1
InChIInChI=1S/C31H30ClFN6O3/c32-28-10-9-24(36-29(40)22-6-3-5-21(15-22)18-33)17-27(28)30(41)37-25-19-34-31(35-20-25)38-23-7-4-8-26(16-23)42-14-13-39-11-1-2-12-39/h3-10,15-17,19-20H,1-2,11-14,18H2,(H,36,40)(H,37,41)(H,34,35,38)
InChIKeyWPPGQBNPCXHOSE-UHFFFAOYSA-N
XLogP6.32
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.07
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide?
The IUPAC name of 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide (CID 71130953) is 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide?
The canonical SMILES for 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide is O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3cccc(OCCN4CCCC4)c3)nc2)c1)c1cccc(CF)c1.
What is the InChIKey of 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide?
The InChIKey is WPPGQBNPCXHOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN6O3/c32-28-10-9-24(36-29(40)22-6-3-5-21(15-22)18-33)17-27(28)30(41)37-25-19-34-31(35-20-25)38-23-7-4-8-26(16-23)42-14-13-39-11-1-2-12-39/h3-10,15-17,19-20H,1-2,11-14,18H2,(H,36,40)(H,37,41)(H,34,35,38).
What are the key properties of 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide?
2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide has a molecular weight of 589.07 g/mol, XLogP of 6.32, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 71130953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).