(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-3-methylbutanamide

C18H19ClF2N6O — CID 24885883

IUPAC(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-3-methylbutanamide
SMILESCC(C)[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)F
InChIInChI=1S/C18H19ClF2N6O/c1-9(2)15(18(28)25-8-13(20)21)26-14-3-4-22-17(27-14)12-7-24-16-11(12)5-10(19)6-23-16/h3-7,9,13,15H,8H2,1-2H3,(H,23,24)(H,25,28)(H,22,26,27)/t15-/m1/s1
InChIKeyUMILSYOOKKCFDD-OAHLLOKOSA-N
MW408.84 g/mol
LogP3.49
Rot. Bonds7

About (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-3-methylbutanamide

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-3-methylbutanamide (PubChem CID 24885883) has the molecular formula C18H19ClF2N6O and a molecular weight of 408.84 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-3-methylbutanamide
PubChem CID24885883
Molecular FormulaC18H19ClF2N6O
Molecular Weight408.84 g/mol
Exact Mass408.13
IUPAC Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-3-methylbutanamide
SMILESCC(C)[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)F
InChIInChI=1S/C18H19ClF2N6O/c1-9(2)15(18(28)25-8-13(20)21)26-14-3-4-22-17(27-14)12-7-24-16-11(12)5-10(19)6-23-16/h3-7,9,13,15H,8H2,1-2H3,(H,23,24)(H,25,28)(H,22,26,27)/t15-/m1/s1
InChIKeyUMILSYOOKKCFDD-OAHLLOKOSA-N
XLogP3.49
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-3-methylbutanamide?
The IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-3-methylbutanamide (CID 24885883) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-3-methylbutanamide?
The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-3-methylbutanamide is CC(C)[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)F.
What is the InChIKey of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-3-methylbutanamide?
The InChIKey is UMILSYOOKKCFDD-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19ClF2N6O/c1-9(2)15(18(28)25-8-13(20)21)26-14-3-4-22-17(27-14)12-7-24-16-11(12)5-10(19)6-23-16/h3-7,9,13,15H,8H2,1-2H3,(H,23,24)(H,25,28)(H,22,26,27)/t15-/m1/s1.
What are the key properties of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-3-methylbutanamide?
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-3-methylbutanamide has a molecular weight of 408.84 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-3-methylbutanamide is sourced from PubChem (CID 24885883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).