2-(N-[2-(3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide

C30H33FN4O2 — CID 56646353

IUPAC2-(N-[2-(3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CC1=CNC2C=NC=CC12)c1cccc(F)c1
InChIInChI=1S/C30H33FN4O2/c1-20-8-5-6-13-25(20)29(30(37)34-23-10-3-2-4-11-23)35(24-12-7-9-22(31)17-24)28(36)16-21-18-33-27-19-32-15-14-26(21)27/h5-9,12-15,17-19,23,26-27,29,33H,2-4,10-11,16H2,1H3,(H,34,37)
InChIKeyXSHJZROFJBQYNW-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.12
Rot. Bonds7

About 2-(N-[2-(3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide

2-(N-[2-(3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide (PubChem CID 56646353) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-(N-[2-(3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide
PubChem CID56646353
Molecular FormulaC30H33FN4O2
Molecular Weight500.62 g/mol
Exact Mass500.26
IUPAC Name2-(N-[2-(3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CC1=CNC2C=NC=CC12)c1cccc(F)c1
InChIInChI=1S/C30H33FN4O2/c1-20-8-5-6-13-25(20)29(30(37)34-23-10-3-2-4-11-23)35(24-12-7-9-22(31)17-24)28(36)16-21-18-33-27-19-32-15-14-26(21)27/h5-9,12-15,17-19,23,26-27,29,33H,2-4,10-11,16H2,1H3,(H,34,37)
InChIKeyXSHJZROFJBQYNW-UHFFFAOYSA-N
XLogP5.12
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-(3-fluoro-N-(2-pyrrolidin-1-ylacetyl)anilino)-2-(2-methylphenyl)acetamide
CID 71457355
2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide
CID 147804491
2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)-2-(2-methylphenyl)-N-piperidin-4-ylacetamide
CID 71461016
2-(3-fluoro-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]anilino)-2-(2-methylphenyl)-N-(oxan-4-yl)acetamide
CID 122537156
[4-[2-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]phenyl] acetate;[4-[2-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]phenyl] N,N-dimethylcarbamate;N-cyclohexyl-2-(3-fluoro-N-[2-(4-hydroxyphenyl)acetyl]anilino)-2-(2-methylphenyl)acetamide;2-(4-hydroxyphenyl)acetic acid
CID 161315225
tert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate
CID 163746579
3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 130470358
2-(3-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 56645149
N-cyclohexyl-2-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-2-(3-fluoro-N-(2-pyridin-2-ylacetyl)anilino)acetamide
CID 123692455
N-cyclohexyl-2-(3-methyl-N-[2-(4-methylpyrazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide
CID 123235406
N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-(1,2,4-triazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide
CID 123763803
2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide
CID 137496984

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide?
The IUPAC name of 2-(N-[2-(3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide (CID 56646353) is 2-(N-[2-(3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-(N-[2-(3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide?
The canonical SMILES for 2-(N-[2-(3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide is Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CC1=CNC2C=NC=CC12)c1cccc(F)c1.
What is the InChIKey of 2-(N-[2-(3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide?
The InChIKey is XSHJZROFJBQYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O2/c1-20-8-5-6-13-25(20)29(30(37)34-23-10-3-2-4-11-23)35(24-12-7-9-22(31)17-24)28(36)16-21-18-33-27-19-32-15-14-26(21)27/h5-9,12-15,17-19,23,26-27,29,33H,2-4,10-11,16H2,1H3,(H,34,37).
What are the key properties of 2-(N-[2-(3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide?
2-(N-[2-(3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide has a molecular weight of 500.62 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 56646353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).