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

C26H26FN5O2 — CID 90420088

IUPAC4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NCc4cc(C)[nH]n4)CC3)cc12
InChIInChI=1S/C26H26FN5O2/c1-15-11-19(32-31-15)14-29-26(33)17-5-3-16(4-6-17)23-13-22-20(9-10-28-25(22)30-23)21-12-18(27)7-8-24(21)34-2/h3,7-13,17H,4-6,14H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)
InChIKeyKIRWMXTZJVFJCT-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.91
Rot. Bonds6

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

4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 90420088) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide
PubChem CID90420088
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NCc4cc(C)[nH]n4)CC3)cc12
InChIInChI=1S/C26H26FN5O2/c1-15-11-19(32-31-15)14-29-26(33)17-5-3-16(4-6-17)23-13-22-20(9-10-28-25(22)30-23)21-12-18(27)7-8-24(21)34-2/h3,7-13,17H,4-6,14H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)
InChIKeyKIRWMXTZJVFJCT-UHFFFAOYSA-N
XLogP4.91
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.91
H-Bond Donors ≤ 53
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-[(5-methyl-1H-pyrazol-3-yl)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-[(5-methyl-1H-pyrazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide (CID 90420088) is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(5-methyl-1H-pyrazol-3-yl)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-[(5-methyl-1H-pyrazol-3-yl)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-[(5-methyl-1H-pyrazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NCc4cc(C)[nH]n4)CC3)cc12.
What is the InChIKey of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is KIRWMXTZJVFJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-15-11-19(32-31-15)14-29-26(33)17-5-3-16(4-6-17)23-13-22-20(9-10-28-25(22)30-23)21-12-18(27)7-8-24(21)34-2/h3,7-13,17H,4-6,14H2,1-2H3,(H,28,30)(H,29,33)(H,31,32).
What are the key properties of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide?
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 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-[(5-methyl-1H-pyrazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 90420088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).