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

C24H27ClF3N5O4 — CID 126503764

IUPAC[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[2-chloro-6-(trifluoromethyl)phenyl]carbamate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@@H]1OC(=O)Nc1c(Cl)cccc1C(F)(F)F)C(C)C
InChIInChI=1S/C24H27ClF3N5O4/c1-12(2)18(31-21(34)13(3)29-4)22(35)33-17(11-14-7-6-10-30-20(14)33)37-23(36)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,32,36)/t13-,17-,18-/m0/s1
InChIKeyJTIJAGFAFWINOR-KKXDTOCCSA-N
MW541.96 g/mol
LogP3.97
Rot. Bonds7

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

[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[2-chloro-6-(trifluoromethyl)phenyl]carbamate (PubChem CID 126503764) has the molecular formula C24H27ClF3N5O4 and a molecular weight of 541.96 g/mol. Its IUPAC name is [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[2-chloro-6-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[2-chloro-6-(trifluoromethyl)phenyl]carbamate
PubChem CID126503764
Molecular FormulaC24H27ClF3N5O4
Molecular Weight541.96 g/mol
Exact Mass541.17
IUPAC Name[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[2-chloro-6-(trifluoromethyl)phenyl]carbamate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@@H]1OC(=O)Nc1c(Cl)cccc1C(F)(F)F)C(C)C
InChIInChI=1S/C24H27ClF3N5O4/c1-12(2)18(31-21(34)13(3)29-4)22(35)33-17(11-14-7-6-10-30-20(14)33)37-23(36)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,32,36)/t13-,17-,18-/m0/s1
InChIKeyJTIJAGFAFWINOR-KKXDTOCCSA-N
XLogP3.97
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.96
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[2-chloro-6-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[2-chloro-6-(trifluoromethyl)phenyl]carbamate (CID 126503764) is [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[2-chloro-6-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[2-chloro-6-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[2-chloro-6-(trifluoromethyl)phenyl]carbamate is CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@@H]1OC(=O)Nc1c(Cl)cccc1C(F)(F)F)C(C)C.
What is the InChIKey of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[2-chloro-6-(trifluoromethyl)phenyl]carbamate?
The InChIKey is JTIJAGFAFWINOR-KKXDTOCCSA-N. The full InChI is InChI=1S/C24H27ClF3N5O4/c1-12(2)18(31-21(34)13(3)29-4)22(35)33-17(11-14-7-6-10-30-20(14)33)37-23(36)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,32,36)/t13-,17-,18-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[2-chloro-6-(trifluoromethyl)phenyl]carbamate?
[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[2-chloro-6-(trifluoromethyl)phenyl]carbamate has a molecular weight of 541.96 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[2-chloro-6-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 126503764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).