N-(2-chloro-6-fluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

C23H27ClFN5O3 — CID 126553728

IUPACN-(2-chloro-6-fluorophenyl)-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)Nc1c(F)cccc1Cl)C(C)C
InChIInChI=1S/C23H27ClFN5O3/c1-12(2)18(28-21(31)13(3)26-4)23(33)30-17(11-14-7-6-10-27-20(14)30)22(32)29-19-15(24)8-5-9-16(19)25/h5-10,12-13,17-18,26H,11H2,1-4H3,(H,28,31)(H,29,32)/t13-,17?,18?/m0/s1
InChIKeyVISREGWWVRZKEG-TZYSRNFLSA-N
MW475.95 g/mol
LogP2.52
Rot. Bonds7

About N-(2-chloro-6-fluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

N-(2-chloro-6-fluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 126553728) has the molecular formula C23H27ClFN5O3 and a molecular weight of 475.95 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-fluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID126553728
Molecular FormulaC23H27ClFN5O3
Molecular Weight475.95 g/mol
Exact Mass475.18
IUPAC NameN-(2-chloro-6-fluorophenyl)-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)Nc1c(F)cccc1Cl)C(C)C
InChIInChI=1S/C23H27ClFN5O3/c1-12(2)18(28-21(31)13(3)26-4)23(33)30-17(11-14-7-6-10-27-20(14)30)22(32)29-19-15(24)8-5-9-16(19)25/h5-10,12-13,17-18,26H,11H2,1-4H3,(H,28,31)(H,29,32)/t13-,17?,18?/m0/s1
InChIKeyVISREGWWVRZKEG-TZYSRNFLSA-N
XLogP2.52
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(2-chloro-6-fluorophenyl)-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-(2-chloro-6-fluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-(2-chloro-6-fluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (CID 126553728) is N-(2-chloro-6-fluorophenyl)-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-(2-chloro-6-fluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-(2-chloro-6-fluorophenyl)-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)Nc1c(F)cccc1Cl)C(C)C.
What is the InChIKey of N-(2-chloro-6-fluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is VISREGWWVRZKEG-TZYSRNFLSA-N. The full InChI is InChI=1S/C23H27ClFN5O3/c1-12(2)18(28-21(31)13(3)26-4)23(33)30-17(11-14-7-6-10-27-20(14)30)22(32)29-19-15(24)8-5-9-16(19)25/h5-10,12-13,17-18,26H,11H2,1-4H3,(H,28,31)(H,29,32)/t13-,17?,18?/m0/s1.
What are the key properties of N-(2-chloro-6-fluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
N-(2-chloro-6-fluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 475.95 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-fluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 126553728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).