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

C28H24F3N3O2 — CID 90419821

IUPACN-[(3,5-difluorophenyl)methyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NCc4cc(F)cc(F)c4)CC3)cc12
InChIInChI=1S/C28H24F3N3O2/c1-36-26-7-6-19(29)13-23(26)22-8-9-32-27-24(22)14-25(34-27)17-2-4-18(5-3-17)28(35)33-15-16-10-20(30)12-21(31)11-16/h2,6-14,18H,3-5,15H2,1H3,(H,32,34)(H,33,35)
InChIKeyUGKMVSZBQKTYSQ-UHFFFAOYSA-N
MW491.51 g/mol
LogP6.16
Rot. Bonds6

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

N-[(3,5-difluorophenyl)methyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 90419821) has the molecular formula C28H24F3N3O2 and a molecular weight of 491.51 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide
PubChem CID90419821
Molecular FormulaC28H24F3N3O2
Molecular Weight491.51 g/mol
Exact Mass491.18
IUPAC NameN-[(3,5-difluorophenyl)methyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NCc4cc(F)cc(F)c4)CC3)cc12
InChIInChI=1S/C28H24F3N3O2/c1-36-26-7-6-19(29)13-23(26)22-8-9-32-27-24(22)14-25(34-27)17-2-4-18(5-3-17)28(35)33-15-16-10-20(30)12-21(31)11-16/h2,6-14,18H,3-5,15H2,1H3,(H,32,34)(H,33,35)
InChIKeyUGKMVSZBQKTYSQ-UHFFFAOYSA-N
XLogP6.16
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide (CID 90419821) is N-[(3,5-difluorophenyl)methyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NCc4cc(F)cc(F)c4)CC3)cc12.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is UGKMVSZBQKTYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O2/c1-36-26-7-6-19(29)13-23(26)22-8-9-32-27-24(22)14-25(34-27)17-2-4-18(5-3-17)28(35)33-15-16-10-20(30)12-21(31)11-16/h2,6-14,18H,3-5,15H2,1H3,(H,32,34)(H,33,35).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?
N-[(3,5-difluorophenyl)methyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 491.51 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 90419821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).