(2S)-N-[(2S)-1-[(2S)-2-[[2-chloro-6-(trifluoromethyl)anilino]-hydroxymethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C24H29ClF3N5O3 — CID 126552903

IUPAC(2S)-N-[(2S)-1-[(2S)-2-[[2-chloro-6-(trifluoromethyl)anilino]-hydroxymethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1C(O)Nc1c(Cl)cccc1C(F)(F)F)C(C)C
InChIInChI=1S/C24H29ClF3N5O3/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/h5-10,12-13,17-18,22,29,32,35H,11H2,1-4H3,(H,31,34)/t13-,17-,18-,22?/m0/s1
InChIKeyWOQVHDHKPKNUPM-FIPKOZSESA-N
MW527.98 g/mol
LogP3.19
Rot. Bonds8

About (2S)-N-[(2S)-1-[(2S)-2-[[2-chloro-6-(trifluoromethyl)anilino]-hydroxymethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(2S)-2-[[2-chloro-6-(trifluoromethyl)anilino]-hydroxymethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 126552903) has the molecular formula C24H29ClF3N5O3 and a molecular weight of 527.98 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[2-chloro-6-(trifluoromethyl)anilino]-hydroxymethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-[[2-chloro-6-(trifluoromethyl)anilino]-hydroxymethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID126552903
Molecular FormulaC24H29ClF3N5O3
Molecular Weight527.98 g/mol
Exact Mass527.19
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-[[2-chloro-6-(trifluoromethyl)anilino]-hydroxymethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1C(O)Nc1c(Cl)cccc1C(F)(F)F)C(C)C
InChIInChI=1S/C24H29ClF3N5O3/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/h5-10,12-13,17-18,22,29,32,35H,11H2,1-4H3,(H,31,34)/t13-,17-,18-,22?/m0/s1
InChIKeyWOQVHDHKPKNUPM-FIPKOZSESA-N
XLogP3.19
TPSA106.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[2-chloro-6-(trifluoromethyl)anilino]-hydroxymethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[2-chloro-6-(trifluoromethyl)anilino]-hydroxymethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 126552903) is (2S)-N-[(2S)-1-[(2S)-2-[[2-chloro-6-(trifluoromethyl)anilino]-hydroxymethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[[2-chloro-6-(trifluoromethyl)anilino]-hydroxymethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[[2-chloro-6-(trifluoromethyl)anilino]-hydroxymethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1C(O)Nc1c(Cl)cccc1C(F)(F)F)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[[2-chloro-6-(trifluoromethyl)anilino]-hydroxymethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is WOQVHDHKPKNUPM-FIPKOZSESA-N. The full InChI is InChI=1S/C24H29ClF3N5O3/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/h5-10,12-13,17-18,22,29,32,35H,11H2,1-4H3,(H,31,34)/t13-,17-,18-,22?/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[[2-chloro-6-(trifluoromethyl)anilino]-hydroxymethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-[(2S)-2-[[2-chloro-6-(trifluoromethyl)anilino]-hydroxymethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 527.98 g/mol, XLogP of 3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-[[2-chloro-6-(trifluoromethyl)anilino]-hydroxymethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 126552903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).