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

C27H25FN4O2 — CID 90421433

IUPAC4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(pyridin-4-ylmethyl)cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NCc4ccncc4)CC3)cc12
InChIInChI=1S/C27H25FN4O2/c1-34-25-7-6-20(28)14-22(25)21-10-13-30-26-23(21)15-24(32-26)18-2-4-19(5-3-18)27(33)31-16-17-8-11-29-12-9-17/h2,6-15,19H,3-5,16H2,1H3,(H,30,32)(H,31,33)
InChIKeyMWPFRNKKBHFQFJ-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.27
Rot. Bonds6

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

4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(pyridin-4-ylmethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 90421433) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(pyridin-4-ylmethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(pyridin-4-ylmethyl)cyclohex-3-ene-1-carboxamide
PubChem CID90421433
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(pyridin-4-ylmethyl)cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NCc4ccncc4)CC3)cc12
InChIInChI=1S/C27H25FN4O2/c1-34-25-7-6-20(28)14-22(25)21-10-13-30-26-23(21)15-24(32-26)18-2-4-19(5-3-18)27(33)31-16-17-8-11-29-12-9-17/h2,6-15,19H,3-5,16H2,1H3,(H,30,32)(H,31,33)
InChIKeyMWPFRNKKBHFQFJ-UHFFFAOYSA-N
XLogP5.27
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(pyridin-4-ylmethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(pyridin-4-ylmethyl)cyclohex-3-ene-1-carboxamide (CID 90421433) is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(pyridin-4-ylmethyl)cyclohex-3-ene-1-carboxamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NCc4ccncc4)CC3)cc12.
What is the InChIKey of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(pyridin-4-ylmethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is MWPFRNKKBHFQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2/c1-34-25-7-6-20(28)14-22(25)21-10-13-30-26-23(21)15-24(32-26)18-2-4-19(5-3-18)27(33)31-16-17-8-11-29-12-9-17/h2,6-15,19H,3-5,16H2,1H3,(H,30,32)(H,31,33).
What are the key properties of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(pyridin-4-ylmethyl)cyclohex-3-ene-1-carboxamide?
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(pyridin-4-ylmethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-(pyridin-4-ylmethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 90421433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).