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

C32H29ClF3N5O3 — CID 123862029

IUPACN-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H29ClF3N5O3/c33-28-11-8-25(39-30(43)22-4-3-5-23(17-22)32(34,35)36)18-27(28)29(42)16-21-19-37-31(38-20-21)40-24-6-9-26(10-7-24)44-15-14-41-12-1-2-13-41/h3-11,17-20H,1-2,12-16H2,(H,39,43)(H,37,38,40)
InChIKeyKVJPZQUESBPBLD-UHFFFAOYSA-N
MW624.06 g/mol
LogP7.04
Rot. Bonds11

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

N-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 123862029) has the molecular formula C32H29ClF3N5O3 and a molecular weight of 624.06 g/mol. Its IUPAC name is N-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID123862029
Molecular FormulaC32H29ClF3N5O3
Molecular Weight624.06 g/mol
Exact Mass623.19
IUPAC NameN-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H29ClF3N5O3/c33-28-11-8-25(39-30(43)22-4-3-5-23(17-22)32(34,35)36)18-27(28)29(42)16-21-19-37-31(38-20-21)40-24-6-9-26(10-7-24)44-15-14-41-12-1-2-13-41/h3-11,17-20H,1-2,12-16H2,(H,39,43)(H,37,38,40)
InChIKeyKVJPZQUESBPBLD-UHFFFAOYSA-N
XLogP7.04
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.06
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,6-Dichlorophenyl)-2-((4-(2-(diethylamino)ethoxy)phenyl)amino)-8-methylpyrido(2,3-d)pyrimidin-7(8H)-one
CID 5311382
6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-ethyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327909
2-[4-(2-Aminoethoxy)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 5327904
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 67
CID 5327913
6-(2,6-dichlorophenyl)-2-[(4-ethoxyphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330525
N-[2-(4-{[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-2-yl]amino}phenoxy)ethyl]-N-ethylacetamide
CID 5330526
PD 166285
CID 9916391
6-(2,6-dichlorophenyl)-2-({4-[2-(ethylamino)ethoxy]phenyl}amino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327905
6-(2,6-dichlorophenyl)-2-({4-[2-(dimethylamino)ethoxy]phenyl}amino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327906
6-(2,6-dichlorophenyl)-2-({4-[3-(dimethylamino)propoxy]phenyl}amino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327907
(2-{4-[6-(2,6-Dichloro-phenyl)-8-methyl-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidin-2-ylamino]phenoxy}ethyl)diethylmethylammonium Iodide
CID 5327911
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 66
CID 5327912

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide (CID 123862029) is N-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KVJPZQUESBPBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N5O3/c33-28-11-8-25(39-30(43)22-4-3-5-23(17-22)32(34,35)36)18-27(28)29(42)16-21-19-37-31(38-20-21)40-24-6-9-26(10-7-24)44-15-14-41-12-1-2-13-41/h3-11,17-20H,1-2,12-16H2,(H,39,43)(H,37,38,40).
What are the key properties of N-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 624.06 g/mol, XLogP of 7.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123862029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).