N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-tritylindazol-3-yl]-2-(4-chlorophenyl)acetamide

C38H27Cl2FN6O — CID 142710453

IUPACN-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-tritylindazol-3-yl]-2-(4-chlorophenyl)acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Nc3nc(Cl)ncc3F)cc12
InChIInChI=1S/C38H27Cl2FN6O/c39-29-18-16-25(17-19-29)22-34(48)44-35-31-23-30(43-36-32(41)24-42-37(40)45-36)20-21-33(31)47(46-35)38(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-21,23-24H,22H2,(H,42,43,45)(H,44,46,48)
InChIKeyBWUYJQNNKOUIPR-UHFFFAOYSA-N
MW673.58 g/mol
LogP9.04
Rot. Bonds9

About N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-tritylindazol-3-yl]-2-(4-chlorophenyl)acetamide

N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-tritylindazol-3-yl]-2-(4-chlorophenyl)acetamide (PubChem CID 142710453) has the molecular formula C38H27Cl2FN6O and a molecular weight of 673.58 g/mol. Its IUPAC name is N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-tritylindazol-3-yl]-2-(4-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-tritylindazol-3-yl]-2-(4-chlorophenyl)acetamide
PubChem CID142710453
Molecular FormulaC38H27Cl2FN6O
Molecular Weight673.58 g/mol
Exact Mass672.16
IUPAC NameN-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-tritylindazol-3-yl]-2-(4-chlorophenyl)acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Nc3nc(Cl)ncc3F)cc12
InChIInChI=1S/C38H27Cl2FN6O/c39-29-18-16-25(17-19-29)22-34(48)44-35-31-23-30(43-36-32(41)24-42-37(40)45-36)20-21-33(31)47(46-35)38(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-21,23-24H,22H2,(H,42,43,45)(H,44,46,48)
InChIKeyBWUYJQNNKOUIPR-UHFFFAOYSA-N
XLogP9.04
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.58
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[2-[3-(dimethylamino)propoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide
CID 142710440
2-chloro-5-fluoro-N-naphthalen-2-ylpyrimidin-4-amine
CID 79081850
2-(4-chlorophenyl)-N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]acetamide
CID 66550045
5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid
CID 22061034
2-chloro-5-fluoro-N-(4-phenylphenyl)pyrimidin-4-amine
CID 79080683
2-chloro-N-(3-ethylphenyl)-5-fluoropyrimidin-4-amine
CID 79080610
N-[4-(4-chloroanilino)phenyl]-2-phenylacetamide
CID 112987026
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803
5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine
CID 169208454
2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418
5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]isoindole-1,3-dione
CID 79081237
2-(4-chlorophenyl)-N-[5-[(2-fluorophenyl)methylamino]-2-pyridinyl]acetamide
CID 113027010

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-tritylindazol-3-yl]-2-(4-chlorophenyl)acetamide?
The IUPAC name of N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-tritylindazol-3-yl]-2-(4-chlorophenyl)acetamide (CID 142710453) is N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-tritylindazol-3-yl]-2-(4-chlorophenyl)acetamide.
What is the SMILES notation for N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-tritylindazol-3-yl]-2-(4-chlorophenyl)acetamide?
The canonical SMILES for N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-tritylindazol-3-yl]-2-(4-chlorophenyl)acetamide is O=C(Cc1ccc(Cl)cc1)Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Nc3nc(Cl)ncc3F)cc12.
What is the InChIKey of N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-tritylindazol-3-yl]-2-(4-chlorophenyl)acetamide?
The InChIKey is BWUYJQNNKOUIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27Cl2FN6O/c39-29-18-16-25(17-19-29)22-34(48)44-35-31-23-30(43-36-32(41)24-42-37(40)45-36)20-21-33(31)47(46-35)38(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-21,23-24H,22H2,(H,42,43,45)(H,44,46,48).
What are the key properties of N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-tritylindazol-3-yl]-2-(4-chlorophenyl)acetamide?
N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-tritylindazol-3-yl]-2-(4-chlorophenyl)acetamide has a molecular weight of 673.58 g/mol, XLogP of 9.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-tritylindazol-3-yl]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 142710453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).