N-(4-fluoro-2-methylphenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

C24H30FN5O3 — CID 126552772

IUPACN-(4-fluoro-2-methylphenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1c2ncccc2CC1C(=O)Nc1ccc(F)cc1C)C(C)C
InChIInChI=1S/C24H30FN5O3/c1-13(2)20(29-22(31)15(4)26-5)24(33)30-19(12-16-7-6-10-27-21(16)30)23(32)28-18-9-8-17(25)11-14(18)3/h6-11,13,15,19-20,26H,12H2,1-5H3,(H,28,32)(H,29,31)/t15-,19?,20?/m0/s1
InChIKeyOELWKCZAFWQUSQ-VMEOHVCESA-N
MW455.53 g/mol
LogP2.17
Rot. Bonds7

About N-(4-fluoro-2-methylphenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

N-(4-fluoro-2-methylphenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 126552772) has the molecular formula C24H30FN5O3 and a molecular weight of 455.53 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-2-methylphenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID126552772
Molecular FormulaC24H30FN5O3
Molecular Weight455.53 g/mol
Exact Mass455.23
IUPAC NameN-(4-fluoro-2-methylphenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1c2ncccc2CC1C(=O)Nc1ccc(F)cc1C)C(C)C
InChIInChI=1S/C24H30FN5O3/c1-13(2)20(29-22(31)15(4)26-5)24(33)30-19(12-16-7-6-10-27-21(16)30)23(32)28-18-9-8-17(25)11-14(18)3/h6-11,13,15,19-20,26H,12H2,1-5H3,(H,28,32)(H,29,31)/t15-,19?,20?/m0/s1
InChIKeyOELWKCZAFWQUSQ-VMEOHVCESA-N
XLogP2.17
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(4-fluoro-2-methylphenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylphenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-(4-fluoro-2-methylphenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (CID 126552772) is N-(4-fluoro-2-methylphenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-(4-fluoro-2-methylphenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-(4-fluoro-2-methylphenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is CN[C@@H](C)C(=O)NC(C(=O)N1c2ncccc2CC1C(=O)Nc1ccc(F)cc1C)C(C)C.
What is the InChIKey of N-(4-fluoro-2-methylphenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is OELWKCZAFWQUSQ-VMEOHVCESA-N. The full InChI is InChI=1S/C24H30FN5O3/c1-13(2)20(29-22(31)15(4)26-5)24(33)30-19(12-16-7-6-10-27-21(16)30)23(32)28-18-9-8-17(25)11-14(18)3/h6-11,13,15,19-20,26H,12H2,1-5H3,(H,28,32)(H,29,31)/t15-,19?,20?/m0/s1.
What are the key properties of N-(4-fluoro-2-methylphenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
N-(4-fluoro-2-methylphenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 455.53 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methylphenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 126552772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).