5-[6-amino-2-[2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-6-methylcyclohexa-1,3-diene-1-carboxamide

C31H27F4N5O2 — CID 123919186

IUPAC5-[6-amino-2-[2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-6-methylcyclohexa-1,3-diene-1-carboxamide
SMILESCC1C(C(N)=O)=C(F)C=CC1c1ccc(N)nc1C(Cc1cc(F)cc(F)c1)NC(=O)Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C31H27F4N5O2/c1-15-21(3-5-24(35)29(15)31(37)42)22-4-7-27(36)40-30(22)26(10-16-8-19(33)12-20(34)9-16)39-28(41)11-17-14-38-25-6-2-18(32)13-23(17)25/h2-9,12-15,21,26,38H,10-11H2,1H3,(H2,36,40)(H2,37,42)(H,39,41)
InChIKeyIHGMMRCYEQLPSC-UHFFFAOYSA-N
MW577.58 g/mol
LogP5.20
Rot. Bonds8

About 5-[6-amino-2-[2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-6-methylcyclohexa-1,3-diene-1-carboxamide

5-[6-amino-2-[2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-6-methylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 123919186) has the molecular formula C31H27F4N5O2 and a molecular weight of 577.58 g/mol. Its IUPAC name is 5-[6-amino-2-[2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-6-methylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-[6-amino-2-[2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-6-methylcyclohexa-1,3-diene-1-carboxamide
PubChem CID123919186
Molecular FormulaC31H27F4N5O2
Molecular Weight577.58 g/mol
Exact Mass577.21
IUPAC Name5-[6-amino-2-[2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-6-methylcyclohexa-1,3-diene-1-carboxamide
SMILESCC1C(C(N)=O)=C(F)C=CC1c1ccc(N)nc1C(Cc1cc(F)cc(F)c1)NC(=O)Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C31H27F4N5O2/c1-15-21(3-5-24(35)29(15)31(37)42)22-4-7-27(36)40-30(22)26(10-16-8-19(33)12-20(34)9-16)39-28(41)11-17-14-38-25-6-2-18(32)13-23(17)25/h2-9,12-15,21,26,38H,10-11H2,1H3,(H2,36,40)(H2,37,42)(H,39,41)
InChIKeyIHGMMRCYEQLPSC-UHFFFAOYSA-N
XLogP5.20
TPSA126.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.58
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[6-amino-2-[2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-6-methylcyclohexa-1,3-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-2-[2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-6-methylcyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5-[6-amino-2-[2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-6-methylcyclohexa-1,3-diene-1-carboxamide (CID 123919186) is 5-[6-amino-2-[2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-6-methylcyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-[6-amino-2-[2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-6-methylcyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5-[6-amino-2-[2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-6-methylcyclohexa-1,3-diene-1-carboxamide is CC1C(C(N)=O)=C(F)C=CC1c1ccc(N)nc1C(Cc1cc(F)cc(F)c1)NC(=O)Cc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 5-[6-amino-2-[2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-6-methylcyclohexa-1,3-diene-1-carboxamide?
The InChIKey is IHGMMRCYEQLPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N5O2/c1-15-21(3-5-24(35)29(15)31(37)42)22-4-7-27(36)40-30(22)26(10-16-8-19(33)12-20(34)9-16)39-28(41)11-17-14-38-25-6-2-18(32)13-23(17)25/h2-9,12-15,21,26,38H,10-11H2,1H3,(H2,36,40)(H2,37,42)(H,39,41).
What are the key properties of 5-[6-amino-2-[2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-6-methylcyclohexa-1,3-diene-1-carboxamide?
5-[6-amino-2-[2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-6-methylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 577.58 g/mol, XLogP of 5.20, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-2-[2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-6-methylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 123919186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).