4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(3-fluorophenyl)methyl]cyclohex-3-ene-1-carboxamide

C28H25F2N3O2 — CID 90419752

IUPAC4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(3-fluorophenyl)methyl]cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NCc4cccc(F)c4)CC3)cc12
InChIInChI=1S/C28H25F2N3O2/c1-35-26-10-9-21(30)14-23(26)22-11-12-31-27-24(22)15-25(33-27)18-5-7-19(8-6-18)28(34)32-16-17-3-2-4-20(29)13-17/h2-5,9-15,19H,6-8,16H2,1H3,(H,31,33)(H,32,34)
InChIKeyBNCRKEJFEAMJPE-UHFFFAOYSA-N
MW473.52 g/mol
LogP6.02
Rot. Bonds6

About 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(3-fluorophenyl)methyl]cyclohex-3-ene-1-carboxamide

4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(3-fluorophenyl)methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 90419752) has the molecular formula C28H25F2N3O2 and a molecular weight of 473.52 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(3-fluorophenyl)methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(3-fluorophenyl)methyl]cyclohex-3-ene-1-carboxamide
PubChem CID90419752
Molecular FormulaC28H25F2N3O2
Molecular Weight473.52 g/mol
Exact Mass473.19
IUPAC Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(3-fluorophenyl)methyl]cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NCc4cccc(F)c4)CC3)cc12
InChIInChI=1S/C28H25F2N3O2/c1-35-26-10-9-21(30)14-23(26)22-11-12-31-27-24(22)15-25(33-27)18-5-7-19(8-6-18)28(34)32-16-17-3-2-4-20(29)13-17/h2-5,9-15,19H,6-8,16H2,1H3,(H,31,33)(H,32,34)
InChIKeyBNCRKEJFEAMJPE-UHFFFAOYSA-N
XLogP6.02
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(3-fluorophenyl)methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(3-fluorophenyl)methyl]cyclohex-3-ene-1-carboxamide (CID 90419752) is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(3-fluorophenyl)methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(3-fluorophenyl)methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(3-fluorophenyl)methyl]cyclohex-3-ene-1-carboxamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NCc4cccc(F)c4)CC3)cc12.
What is the InChIKey of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(3-fluorophenyl)methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is BNCRKEJFEAMJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O2/c1-35-26-10-9-21(30)14-23(26)22-11-12-31-27-24(22)15-25(33-27)18-5-7-19(8-6-18)28(34)32-16-17-3-2-4-20(29)13-17/h2-5,9-15,19H,6-8,16H2,1H3,(H,31,33)(H,32,34).
What are the key properties of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(3-fluorophenyl)methyl]cyclohex-3-ene-1-carboxamide?
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(3-fluorophenyl)methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 473.52 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(3-fluorophenyl)methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 90419752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).