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

C25H17ClFN5O2 — CID 44528768

IUPACN-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn(-c2ccc(OCc3cccc(F)c3)c(Cl)c2)c2ncncc12)c1ccncc1
InChIInChI=1S/C25H17ClFN5O2/c26-21-11-19(4-5-23(21)34-14-16-2-1-3-18(27)10-16)32-13-22(20-12-29-15-30-24(20)32)31-25(33)17-6-8-28-9-7-17/h1-13,15H,14H2,(H,31,33)
InChIKeyLWNGYYWBMPUGPL-UHFFFAOYSA-N
MW473.90 g/mol
LogP5.44
Rot. Bonds6

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

N-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-4-carboxamide (PubChem CID 44528768) has the molecular formula C25H17ClFN5O2 and a molecular weight of 473.90 g/mol. Its IUPAC name is N-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-4-carboxamide
PubChem CID44528768
Molecular FormulaC25H17ClFN5O2
Molecular Weight473.90 g/mol
Exact Mass473.11
IUPAC NameN-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn(-c2ccc(OCc3cccc(F)c3)c(Cl)c2)c2ncncc12)c1ccncc1
InChIInChI=1S/C25H17ClFN5O2/c26-21-11-19(4-5-23(21)34-14-16-2-1-3-18(27)10-16)32-13-22(20-12-29-15-30-24(20)32)31-25(33)17-6-8-28-9-7-17/h1-13,15H,14H2,(H,31,33)
InChIKeyLWNGYYWBMPUGPL-UHFFFAOYSA-N
XLogP5.44
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.90
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-4-carboxamide?
The IUPAC name of N-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-4-carboxamide (CID 44528768) is N-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-4-carboxamide is O=C(Nc1cn(-c2ccc(OCc3cccc(F)c3)c(Cl)c2)c2ncncc12)c1ccncc1.
What is the InChIKey of N-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-4-carboxamide?
The InChIKey is LWNGYYWBMPUGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN5O2/c26-21-11-19(4-5-23(21)34-14-16-2-1-3-18(27)10-16)32-13-22(20-12-29-15-30-24(20)32)31-25(33)17-6-8-28-9-7-17/h1-13,15H,14H2,(H,31,33).
What are the key properties of N-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-4-carboxamide?
N-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-4-carboxamide has a molecular weight of 473.90 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-4-carboxamide is sourced from PubChem (CID 44528768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).