2-(3-fluoro-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]anilino)-2-(2-methylphenyl)-N-(oxan-4-yl)acetamide

C29H29FN4O3 — CID 122537156

IUPAC2-(3-fluoro-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]anilino)-2-(2-methylphenyl)-N-(oxan-4-yl)acetamide
SMILESCc1ccccc1C(C(=O)NC1CCOCC1)N(C(=O)Cc1c[nH]c2ncccc12)c1cccc(F)c1
InChIInChI=1S/C29H29FN4O3/c1-19-6-2-3-9-24(19)27(29(36)33-22-11-14-37-15-12-22)34(23-8-4-7-21(30)17-23)26(35)16-20-18-32-28-25(20)10-5-13-31-28/h2-10,13,17-18,22,27H,11-12,14-16H2,1H3,(H,31,32)(H,33,36)
InChIKeyKRFYXZVSMWXDKW-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.62
Rot. Bonds7

About 2-(3-fluoro-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]anilino)-2-(2-methylphenyl)-N-(oxan-4-yl)acetamide

2-(3-fluoro-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]anilino)-2-(2-methylphenyl)-N-(oxan-4-yl)acetamide (PubChem CID 122537156) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-(3-fluoro-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]anilino)-2-(2-methylphenyl)-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-(3-fluoro-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]anilino)-2-(2-methylphenyl)-N-(oxan-4-yl)acetamide
PubChem CID122537156
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC Name2-(3-fluoro-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]anilino)-2-(2-methylphenyl)-N-(oxan-4-yl)acetamide
SMILESCc1ccccc1C(C(=O)NC1CCOCC1)N(C(=O)Cc1c[nH]c2ncccc12)c1cccc(F)c1
InChIInChI=1S/C29H29FN4O3/c1-19-6-2-3-9-24(19)27(29(36)33-22-11-14-37-15-12-22)34(23-8-4-7-21(30)17-23)26(35)16-20-18-32-28-25(20)10-5-13-31-28/h2-10,13,17-18,22,27H,11-12,14-16H2,1H3,(H,31,32)(H,33,36)
InChIKeyKRFYXZVSMWXDKW-UHFFFAOYSA-N
XLogP4.62
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)-2-(2-methylphenyl)-N-piperidin-4-ylacetamide
CID 71461016
N-cyclohexyl-2-(3-fluoro-N-(2-pyrrolidin-1-ylacetyl)anilino)-2-(2-methylphenyl)acetamide
CID 71457355
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
N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-(1,2,4-triazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide
CID 123763803
2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide
CID 147804491
(2R)-N-cyclohexyl-2-(2-fluorophenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide
CID 25309286
tert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate
CID 123860596
2-(3-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 56645149
[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
N-cyclohexyl-2-(2-fluorophenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)acetamide
CID 3190879
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]anilino)-2-(2-methylphenyl)-N-(oxan-4-yl)acetamide?
The IUPAC name of 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) is 2-(3-fluoro-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]anilino)-2-(2-methylphenyl)-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-(3-fluoro-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]anilino)-2-(2-methylphenyl)-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-(3-fluoro-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]anilino)-2-(2-methylphenyl)-N-(oxan-4-yl)acetamide is Cc1ccccc1C(C(=O)NC1CCOCC1)N(C(=O)Cc1c[nH]c2ncccc12)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluoro-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]anilino)-2-(2-methylphenyl)-N-(oxan-4-yl)acetamide?
The InChIKey is KRFYXZVSMWXDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-19-6-2-3-9-24(19)27(29(36)33-22-11-14-37-15-12-22)34(23-8-4-7-21(30)17-23)26(35)16-20-18-32-28-25(20)10-5-13-31-28/h2-10,13,17-18,22,27H,11-12,14-16H2,1H3,(H,31,32)(H,33,36).
What are the key properties of 2-(3-fluoro-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]anilino)-2-(2-methylphenyl)-N-(oxan-4-yl)acetamide?
2-(3-fluoro-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]anilino)-2-(2-methylphenyl)-N-(oxan-4-yl)acetamide has a molecular weight of 500.57 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]anilino)-2-(2-methylphenyl)-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 122537156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).