N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]morpholine-4-carboxamide

C20H18F2N4O4 — CID 58087592

IUPACN-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]morpholine-4-carboxamide
SMILESCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(NC(=O)N4CCOCC4)c3F)c2c1
InChIInChI=1S/C20H18F2N4O4/c1-29-11-8-12-13(10-24-19(12)23-9-11)18(27)16-14(21)2-3-15(17(16)22)25-20(28)26-4-6-30-7-5-26/h2-3,8-10H,4-7H2,1H3,(H,23,24)(H,25,28)
InChIKeySIIPBBKOAFLUQF-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.94
Rot. Bonds4

About N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]morpholine-4-carboxamide

N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]morpholine-4-carboxamide (PubChem CID 58087592) has the molecular formula C20H18F2N4O4 and a molecular weight of 416.38 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]morpholine-4-carboxamide
PubChem CID58087592
Molecular FormulaC20H18F2N4O4
Molecular Weight416.38 g/mol
Exact Mass416.13
IUPAC NameN-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]morpholine-4-carboxamide
SMILESCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(NC(=O)N4CCOCC4)c3F)c2c1
InChIInChI=1S/C20H18F2N4O4/c1-29-11-8-12-13(10-24-19(12)23-9-11)18(27)16-14(21)2-3-15(17(16)22)25-20(28)26-4-6-30-7-5-26/h2-3,8-10H,4-7H2,1H3,(H,23,24)(H,25,28)
InChIKeySIIPBBKOAFLUQF-UHFFFAOYSA-N
XLogP2.94
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]morpholine-4-carboxamide?
The IUPAC name of N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]morpholine-4-carboxamide (CID 58087592) is N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]morpholine-4-carboxamide is COc1cnc2[nH]cc(C(=O)c3c(F)ccc(NC(=O)N4CCOCC4)c3F)c2c1.
What is the InChIKey of N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]morpholine-4-carboxamide?
The InChIKey is SIIPBBKOAFLUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O4/c1-29-11-8-12-13(10-24-19(12)23-9-11)18(27)16-14(21)2-3-15(17(16)22)25-20(28)26-4-6-30-7-5-26/h2-3,8-10H,4-7H2,1H3,(H,23,24)(H,25,28).
What are the key properties of N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]morpholine-4-carboxamide?
N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]morpholine-4-carboxamide has a molecular weight of 416.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 58087592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).