N-[3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide

C27H20ClFN4O2 — CID 44528377

IUPACN-[3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cn(-c3ccc(OCc4cccc(F)c4)c(Cl)c3)c3ncncc23)c1
InChIInChI=1S/C27H20ClFN4O2/c1-17(34)32-21-7-3-5-19(11-21)24-14-33(27-23(24)13-30-16-31-27)22-8-9-26(25(28)12-22)35-15-18-4-2-6-20(29)10-18/h2-14,16H,15H2,1H3,(H,32,34)
InChIKeyZYXBDRDFZDZIGK-UHFFFAOYSA-N
MW486.93 g/mol
LogP6.42
Rot. Bonds6

About N-[3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide

N-[3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 44528377) has the molecular formula C27H20ClFN4O2 and a molecular weight of 486.93 g/mol. Its IUPAC name is N-[3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide
PubChem CID44528377
Molecular FormulaC27H20ClFN4O2
Molecular Weight486.93 g/mol
Exact Mass486.13
IUPAC NameN-[3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cn(-c3ccc(OCc4cccc(F)c4)c(Cl)c3)c3ncncc23)c1
InChIInChI=1S/C27H20ClFN4O2/c1-17(34)32-21-7-3-5-19(11-21)24-14-33(27-23(24)13-30-16-31-27)22-8-9-26(25(28)12-22)35-15-18-4-2-6-20(29)10-18/h2-14,16H,15H2,1H3,(H,32,34)
InChIKeyZYXBDRDFZDZIGK-UHFFFAOYSA-N
XLogP6.42
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.93
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide?
The IUPAC name of N-[3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide (CID 44528377) is N-[3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2cn(-c3ccc(OCc4cccc(F)c4)c(Cl)c3)c3ncncc23)c1.
What is the InChIKey of N-[3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide?
The InChIKey is ZYXBDRDFZDZIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O2/c1-17(34)32-21-7-3-5-19(11-21)24-14-33(27-23(24)13-30-16-31-27)22-8-9-26(25(28)12-22)35-15-18-4-2-6-20(29)10-18/h2-14,16H,15H2,1H3,(H,32,34).
What are the key properties of N-[3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide?
N-[3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 486.93 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 44528377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).