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

C24H27ClF3N5O3 — CID 126552902

IUPACN-[2-chloro-6-(trifluoromethyl)phenyl]-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(Cl)cccc1C(F)(F)F)C(C)C
InChIInChI=1S/C24H27ClF3N5O3/c1-12(2)18(31-21(34)13(3)29-4)23(36)33-17(11-14-7-6-10-30-20(14)33)22(35)32-19-15(24(26,27)28)8-5-9-16(19)25/h5-10,12-13,17-18,29H,11H2,1-4H3,(H,31,34)(H,32,35)/t13-,17?,18?/m0/s1
InChIKeyFRLDBACFIFSHBG-TZYSRNFLSA-N
MW525.96 g/mol
LogP3.40
Rot. Bonds7

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

N-[2-chloro-6-(trifluoromethyl)phenyl]-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 126552902) has the molecular formula C24H27ClF3N5O3 and a molecular weight of 525.96 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID126552902
Molecular FormulaC24H27ClF3N5O3
Molecular Weight525.96 g/mol
Exact Mass525.18
IUPAC NameN-[2-chloro-6-(trifluoromethyl)phenyl]-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(Cl)cccc1C(F)(F)F)C(C)C
InChIInChI=1S/C24H27ClF3N5O3/c1-12(2)18(31-21(34)13(3)29-4)23(36)33-17(11-14-7-6-10-30-20(14)33)22(35)32-19-15(24(26,27)28)8-5-9-16(19)25/h5-10,12-13,17-18,29H,11H2,1-4H3,(H,31,34)(H,32,35)/t13-,17?,18?/m0/s1
InChIKeyFRLDBACFIFSHBG-TZYSRNFLSA-N
XLogP3.40
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.96
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2-chloro-6-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (CID 126552902) is N-[2-chloro-6-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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(Cl)cccc1C(F)(F)F)C(C)C.
What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)phenyl]-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is FRLDBACFIFSHBG-TZYSRNFLSA-N. The full InChI is InChI=1S/C24H27ClF3N5O3/c1-12(2)18(31-21(34)13(3)29-4)23(36)33-17(11-14-7-6-10-30-20(14)33)22(35)32-19-15(24(26,27)28)8-5-9-16(19)25/h5-10,12-13,17-18,29H,11H2,1-4H3,(H,31,34)(H,32,35)/t13-,17?,18?/m0/s1.
What are the key properties of N-[2-chloro-6-(trifluoromethyl)phenyl]-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
N-[2-chloro-6-(trifluoromethyl)phenyl]-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 525.96 g/mol, XLogP of 3.40, 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-(trifluoromethyl)phenyl]-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 126552902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).