(2S)-2-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide

C17H17ClF3N7O — CID 89488209

IUPAC(2S)-2-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide
SMILESCC(C)[C@@](NCC(F)(F)F)(C(N)=O)c1cnnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C17H17ClF3N7O/c1-8(2)17(15(22)29,25-7-16(19,20)21)12-6-26-28-14(27-12)11-5-24-13-10(11)3-9(18)4-23-13/h3-6,8,25H,7H2,1-2H3,(H2,22,29)(H,23,24)/t17-/m0/s1
InChIKeyVBZBLBVXJKKMNN-KRWDZBQOSA-N
MW427.82 g/mol
LogP2.56
Rot. Bonds6

About (2S)-2-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide

(2S)-2-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide (PubChem CID 89488209) has the molecular formula C17H17ClF3N7O and a molecular weight of 427.82 g/mol. Its IUPAC name is (2S)-2-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide.

Molecular Properties

Compound Name(2S)-2-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide
PubChem CID89488209
Molecular FormulaC17H17ClF3N7O
Molecular Weight427.82 g/mol
Exact Mass427.11
IUPAC Name(2S)-2-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide
SMILESCC(C)[C@@](NCC(F)(F)F)(C(N)=O)c1cnnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C17H17ClF3N7O/c1-8(2)17(15(22)29,25-7-16(19,20)21)12-6-26-28-14(27-12)11-5-24-13-10(11)3-9(18)4-23-13/h3-6,8,25H,7H2,1-2H3,(H2,22,29)(H,23,24)/t17-/m0/s1
InChIKeyVBZBLBVXJKKMNN-KRWDZBQOSA-N
XLogP2.56
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.82
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide?
The IUPAC name of (2S)-2-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide (CID 89488209) is (2S)-2-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide.
What is the SMILES notation for (2S)-2-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide?
The canonical SMILES for (2S)-2-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide is CC(C)[C@@](NCC(F)(F)F)(C(N)=O)c1cnnc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of (2S)-2-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide?
The InChIKey is VBZBLBVXJKKMNN-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17ClF3N7O/c1-8(2)17(15(22)29,25-7-16(19,20)21)12-6-26-28-14(27-12)11-5-24-13-10(11)3-9(18)4-23-13/h3-6,8,25H,7H2,1-2H3,(H2,22,29)(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide?
(2S)-2-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide has a molecular weight of 427.82 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide is sourced from PubChem (CID 89488209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).