N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide

C20H13ClF3N5O — CID 45483746

IUPACN-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESNc1ncnc2c1ccn2-c1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H13ClF3N5O/c21-16-6-1-11(9-15(16)20(22,23)24)19(30)28-12-2-4-13(5-3-12)29-8-7-14-17(25)26-10-27-18(14)29/h1-10H,(H,28,30)(H2,25,26,27)
InChIKeyQHIIPPXFQFLLFE-UHFFFAOYSA-N
MW431.81 g/mol
LogP4.93
Rot. Bonds3

About N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide

N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide (PubChem CID 45483746) has the molecular formula C20H13ClF3N5O and a molecular weight of 431.81 g/mol. Its IUPAC name is N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
PubChem CID45483746
Molecular FormulaC20H13ClF3N5O
Molecular Weight431.81 g/mol
Exact Mass431.08
IUPAC NameN-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESNc1ncnc2c1ccn2-c1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H13ClF3N5O/c21-16-6-1-11(9-15(16)20(22,23)24)19(30)28-12-2-4-13(5-3-12)29-8-7-14-17(25)26-10-27-18(14)29/h1-10H,(H,28,30)(H2,25,26,27)
InChIKeyQHIIPPXFQFLLFE-UHFFFAOYSA-N
XLogP4.93
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.81
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 45483706
N-[4-(4-aminopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
CID 53375899
4-chloro-N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 143174015
1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11363485
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11339648
4-amino-N-(4-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 62154697
4-chloro-N-(3-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 154268338
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-fluoropyridine-4-carboxamide
CID 61295455
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11487494
N-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 122419192
1-[4-[6-(2-aminoethylamino)purin-9-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 23154993
N-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100703046

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide (CID 45483746) is N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide is Nc1ncnc2c1ccn2-c1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The InChIKey is QHIIPPXFQFLLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O/c21-16-6-1-11(9-15(16)20(22,23)24)19(30)28-12-2-4-13(5-3-12)29-8-7-14-17(25)26-10-27-18(14)29/h1-10H,(H,28,30)(H2,25,26,27).
What are the key properties of N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 431.81 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 45483746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).