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

C18H17ClF4N6O — CID 24887826

IUPAC(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H17ClF4N6O/c1-8(2)13(17(30)27-7-18(21,22)23)28-16-12(20)6-26-15(29-16)11-5-25-14-10(11)3-9(19)4-24-14/h3-6,8,13H,7H2,1-2H3,(H,24,25)(H,27,30)(H,26,28,29)/t13-/m1/s1
InChIKeyLDRQJIPRBQHCLD-CYBMUJFWSA-N
MW444.82 g/mol
LogP3.93
Rot. Bonds6

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

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 24887826) 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]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID24887826
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]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H17ClF4N6O/c1-8(2)13(17(30)27-7-18(21,22)23)28-16-12(20)6-26-15(29-16)11-5-25-14-10(11)3-9(19)4-24-14/h3-6,8,13H,7H2,1-2H3,(H,24,25)(H,27,30)(H,26,28,29)/t13-/m1/s1
InChIKeyLDRQJIPRBQHCLD-CYBMUJFWSA-N
XLogP3.93
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.82
LogP ≤ 53.93
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]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide 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]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 24887826) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)[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]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is LDRQJIPRBQHCLD-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17ClF4N6O/c1-8(2)13(17(30)27-7-18(21,22)23)28-16-12(20)6-26-15(29-16)11-5-25-14-10(11)3-9(19)4-24-14/h3-6,8,13H,7H2,1-2H3,(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]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 444.82 g/mol, XLogP of 3.93, 6 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]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 24887826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).