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

C27H28FN5O4S — CID 90420401

IUPAC4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)Nc4cnn(CCS(C)(=O)=O)c4)CC3)cc12
InChIInChI=1S/C27H28FN5O4S/c1-37-25-8-7-19(28)13-22(25)21-9-10-29-26-23(21)14-24(32-26)17-3-5-18(6-4-17)27(34)31-20-15-30-33(16-20)11-12-38(2,35)36/h3,7-10,13-16,18H,4-6,11-12H2,1-2H3,(H,29,32)(H,31,34)
InChIKeyXRMKIJCWNPKQHG-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.44
Rot. Bonds8

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

4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 90420401) has the molecular formula C27H28FN5O4S and a molecular weight of 537.62 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-(2-methylsulfonylethyl)pyrazol-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-(2-methylsulfonylethyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxamide
PubChem CID90420401
Molecular FormulaC27H28FN5O4S
Molecular Weight537.62 g/mol
Exact Mass537.18
IUPAC Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)Nc4cnn(CCS(C)(=O)=O)c4)CC3)cc12
InChIInChI=1S/C27H28FN5O4S/c1-37-25-8-7-19(28)13-22(25)21-9-10-29-26-23(21)14-24(32-26)17-3-5-18(6-4-17)27(34)31-20-15-30-33(16-20)11-12-38(2,35)36/h3,7-10,13-16,18H,4-6,11-12H2,1-2H3,(H,29,32)(H,31,34)
InChIKeyXRMKIJCWNPKQHG-UHFFFAOYSA-N
XLogP4.44
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(2-methylsulfonylethyl)pyrazol-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-(2-methylsulfonylethyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxamide (CID 90420401) is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-(2-methylsulfonylethyl)pyrazol-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-(2-methylsulfonylethyl)pyrazol-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-(2-methylsulfonylethyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)Nc4cnn(CCS(C)(=O)=O)c4)CC3)cc12.
What is the InChIKey of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is XRMKIJCWNPKQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4S/c1-37-25-8-7-19(28)13-22(25)21-9-10-29-26-23(21)14-24(32-26)17-3-5-18(6-4-17)27(34)31-20-15-30-33(16-20)11-12-38(2,35)36/h3,7-10,13-16,18H,4-6,11-12H2,1-2H3,(H,29,32)(H,31,34).
What are the key properties of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxamide?
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 537.62 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-methylsulfonylethyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 90420401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).