(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide

C18H17ClF4N6O — CID 24885067

IUPAC(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCCC[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H17ClF4N6O/c1-2-3-13(17(30)27-8-18(21,22)23)28-16-12(20)7-26-15(29-16)11-6-25-14-10(11)4-9(19)5-24-14/h4-7,13H,2-3,8H2,1H3,(H,24,25)(H,27,30)(H,26,28,29)/t13-/m1/s1
InChIKeyNEKABUJLNBWXDJ-CYBMUJFWSA-N
MW444.82 g/mol
LogP4.07
Rot. Bonds7

About (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide (PubChem CID 24885067) has the molecular formula C18H17ClF4N6O and a molecular weight of 444.82 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
PubChem CID24885067
Molecular FormulaC18H17ClF4N6O
Molecular Weight444.82 g/mol
Exact Mass444.11
IUPAC Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCCC[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H17ClF4N6O/c1-2-3-13(17(30)27-8-18(21,22)23)28-16-12(20)7-26-15(29-16)11-6-25-14-10(11)4-9(19)5-24-14/h4-7,13H,2-3,8H2,1H3,(H,24,25)(H,27,30)(H,26,28,29)/t13-/m1/s1
InChIKeyNEKABUJLNBWXDJ-CYBMUJFWSA-N
XLogP4.07
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.82
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide 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)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide?
The IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide (CID 24885067) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide.
What is the SMILES notation for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide?
The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide is CCC[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide?
The InChIKey is NEKABUJLNBWXDJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17ClF4N6O/c1-2-3-13(17(30)27-8-18(21,22)23)28-16-12(20)7-26-15(29-16)11-6-25-14-10(11)4-9(19)5-24-14/h4-7,13H,2-3,8H2,1H3,(H,24,25)(H,27,30)(H,26,28,29)/t13-/m1/s1.
What are the key properties of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide?
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide has a molecular weight of 444.82 g/mol, XLogP of 4.07, 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)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide is sourced from PubChem (CID 24885067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).