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

C25H24FN5O2 — CID 90420032

IUPAC4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)Nc4cnn(C)c4)CC3)cc12
InChIInChI=1S/C25H24FN5O2/c1-31-14-18(13-28-31)29-25(32)16-5-3-15(4-6-16)22-12-21-19(9-10-27-24(21)30-22)20-11-17(26)7-8-23(20)33-2/h3,7-14,16H,4-6H2,1-2H3,(H,27,30)(H,29,32)
InChIKeyKAWDVUUMYRJNLY-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.93
Rot. Bonds5

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

4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)cyclohex-3-ene-1-carboxamide (PubChem CID 90420032) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)cyclohex-3-ene-1-carboxamide
PubChem CID90420032
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)Nc4cnn(C)c4)CC3)cc12
InChIInChI=1S/C25H24FN5O2/c1-31-14-18(13-28-31)29-25(32)16-5-3-15(4-6-16)22-12-21-19(9-10-27-24(21)30-22)20-11-17(26)7-8-23(20)33-2/h3,7-14,16H,4-6H2,1-2H3,(H,27,30)(H,29,32)
InChIKeyKAWDVUUMYRJNLY-UHFFFAOYSA-N
XLogP4.93
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(1-methylpyrazol-4-yl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)cyclohex-3-ene-1-carboxamide (CID 90420032) is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)cyclohex-3-ene-1-carboxamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)Nc4cnn(C)c4)CC3)cc12.
What is the InChIKey of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)cyclohex-3-ene-1-carboxamide?
The InChIKey is KAWDVUUMYRJNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-31-14-18(13-28-31)29-25(32)16-5-3-15(4-6-16)22-12-21-19(9-10-27-24(21)30-22)20-11-17(26)7-8-23(20)33-2/h3,7-14,16H,4-6H2,1-2H3,(H,27,30)(H,29,32).
What are the key properties of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)cyclohex-3-ene-1-carboxamide?
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(1-methylpyrazol-4-yl)cyclohex-3-ene-1-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-(1-methylpyrazol-4-yl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 90420032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).