(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

C19H18ClFN6O — CID 146523278

IUPAC(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
SMILESCNC(=O)[C@H](C)[C@@H](C)n1cc(F)c2cnc(-c3c[nH]c4ncc(Cl)cc34)nc21
InChIInChI=1S/C19H18ClFN6O/c1-9(19(28)22-3)10(2)27-8-15(21)14-7-25-17(26-18(14)27)13-6-24-16-12(13)4-11(20)5-23-16/h4-10H,1-3H3,(H,22,28)(H,23,24)/t9-,10-/m1/s1
InChIKeyZRNJICMKCKNNHD-NXEZZACHSA-N
MW400.85 g/mol
LogP3.71
Rot. Bonds4

About (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

(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 (PubChem CID 146523278) has the molecular formula C19H18ClFN6O and a molecular weight of 400.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146523278
Molecular FormulaC19H18ClFN6O
Molecular Weight400.85 g/mol
Exact Mass400.12
IUPAC Name(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
SMILESCNC(=O)[C@H](C)[C@@H](C)n1cc(F)c2cnc(-c3c[nH]c4ncc(Cl)cc34)nc21
InChIInChI=1S/C19H18ClFN6O/c1-9(19(28)22-3)10(2)27-8-15(21)14-7-25-17(26-18(14)27)13-6-24-16-12(13)4-11(20)5-23-16/h4-10H,1-3H3,(H,22,28)(H,23,24)/t9-,10-/m1/s1
InChIKeyZRNJICMKCKNNHD-NXEZZACHSA-N
XLogP3.71
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@H](C)[C@@H](C)n1cc(F)c2cnc(-c3c[nH]c4ncc(Cl)cc34)nc21.
What is the InChIKey of (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?
The InChIKey is ZRNJICMKCKNNHD-NXEZZACHSA-N. The full InChI is InChI=1S/C19H18ClFN6O/c1-9(19(28)22-3)10(2)27-8-15(21)14-7-25-17(26-18(14)27)13-6-24-16-12(13)4-11(20)5-23-16/h4-10H,1-3H3,(H,22,28)(H,23,24)/t9-,10-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 400.85 g/mol, XLogP of 3.71, 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-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-N,2-dimethylbutanamide is sourced from PubChem (CID 146523278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).