(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid

C19H15F4N5O2 — CID 146523309

IUPAC(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
SMILESC[C@H]([C@@H](C)C(=O)O)n1cc(C(F)(F)F)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C19H15F4N5O2/c1-8(18(29)30)9(2)28-7-14(19(21,22)23)13-6-26-16(27-17(13)28)12-5-25-15-11(12)3-10(20)4-24-15/h3-9H,1-2H3,(H,24,25)(H,29,30)/t8-,9-/m1/s1
InChIKeyKMZMQRRLWLEJPC-RKDXNWHRSA-N
MW421.35 g/mol
LogP4.41
Rot. Bonds4

About (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid

(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid (PubChem CID 146523309) has the molecular formula C19H15F4N5O2 and a molecular weight of 421.35 g/mol. Its IUPAC name is (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
PubChem CID146523309
Molecular FormulaC19H15F4N5O2
Molecular Weight421.35 g/mol
Exact Mass421.12
IUPAC Name(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
SMILESC[C@H]([C@@H](C)C(=O)O)n1cc(C(F)(F)F)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C19H15F4N5O2/c1-8(18(29)30)9(2)28-7-14(19(21,22)23)13-6-26-16(27-17(13)28)12-5-25-15-11(12)3-10(20)4-24-15/h3-9H,1-2H3,(H,24,25)(H,29,30)/t8-,9-/m1/s1
InChIKeyKMZMQRRLWLEJPC-RKDXNWHRSA-N
XLogP4.41
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid with MolForge

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Related Compounds

(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
CID 146523248
(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
CID 146523311
methyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate
CID 146523580
ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate
CID 146523271
ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4-methylsulfanylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate
CID 146523338
(2R,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-N,2-dimethylbutanamide
CID 146523278
(2R,3R)-3-[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-2-methylbutanoic acid
CID 146523393
(2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
CID 146523356
7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
CID 142462958
ethane;5-fluoro-3-(5-fluoropyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 144524176
5,5,5-trifluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 71251260
(2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146523569

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid?
The IUPAC name of (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid (CID 146523309) is (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid.
What is the SMILES notation for (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid?
The canonical SMILES for (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid is C[C@H]([C@@H](C)C(=O)O)n1cc(C(F)(F)F)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21.
What is the InChIKey of (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid?
The InChIKey is KMZMQRRLWLEJPC-RKDXNWHRSA-N. The full InChI is InChI=1S/C19H15F4N5O2/c1-8(18(29)30)9(2)28-7-14(19(21,22)23)13-6-26-16(27-17(13)28)12-5-25-15-11(12)3-10(20)4-24-15/h3-9H,1-2H3,(H,24,25)(H,29,30)/t8-,9-/m1/s1.
What are the key properties of (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid?
(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid has a molecular weight of 421.35 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid is sourced from PubChem (CID 146523309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).