N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C27H23F3N4O2 — CID 89463752

IUPACN-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESO=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cnc2[nH]ccc2c1
InChIInChI=1S/C27H23F3N4O2/c28-27(29,30)21-6-9-24(32-16-21)36-23-3-1-2-18(13-23)12-17-4-7-22(8-5-17)34-26(35)20-14-19-10-11-31-25(19)33-15-20/h1-3,6,9-16,22H,4-5,7-8H2,(H,31,33)(H,34,35)/b17-12-
InChIKeyZHODCCQNWOBJHY-ATVHPVEESA-N
MW492.50 g/mol
LogP6.53
Rot. Bonds5

About N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 89463752) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID89463752
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC NameN-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESO=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cnc2[nH]ccc2c1
InChIInChI=1S/C27H23F3N4O2/c28-27(29,30)21-6-9-24(32-16-21)36-23-3-1-2-18(13-23)12-17-4-7-22(8-5-17)34-26(35)20-14-19-10-11-31-25(19)33-15-20/h1-3,6,9-16,22H,4-5,7-8H2,(H,31,33)(H,34,35)/b17-12-
InChIKeyZHODCCQNWOBJHY-ATVHPVEESA-N
XLogP6.53
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 89463752) is N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cnc2[nH]ccc2c1.
What is the InChIKey of N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is ZHODCCQNWOBJHY-ATVHPVEESA-N. The full InChI is InChI=1S/C27H23F3N4O2/c28-27(29,30)21-6-9-24(32-16-21)36-23-3-1-2-18(13-23)12-17-4-7-22(8-5-17)34-26(35)20-14-19-10-11-31-25(19)33-15-20/h1-3,6,9-16,22H,4-5,7-8H2,(H,31,33)(H,34,35)/b17-12-.
What are the key properties of N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 492.50 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 89463752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).