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

C19H20ClF3N6O — CID 24886603

IUPAC(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@H](C(=O)NCC(F)(F)F)N(C)c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C19H20ClF3N6O/c1-10(2)15(18(30)27-9-19(21,22)23)29(3)14-4-5-24-17(28-14)13-8-26-16-12(13)6-11(20)7-25-16/h4-8,10,15H,9H2,1-3H3,(H,25,26)(H,27,30)/t15-/m1/s1
InChIKeyWVVBVYSQRXBGFF-OAHLLOKOSA-N
MW440.86 g/mol
LogP3.81
Rot. Bonds6

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

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 24886603) has the molecular formula C19H20ClF3N6O and a molecular weight of 440.86 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-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)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID24886603
Molecular FormulaC19H20ClF3N6O
Molecular Weight440.86 g/mol
Exact Mass440.13
IUPAC Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@H](C(=O)NCC(F)(F)F)N(C)c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C19H20ClF3N6O/c1-10(2)15(18(30)27-9-19(21,22)23)29(3)14-4-5-24-17(28-14)13-8-26-16-12(13)6-11(20)7-25-16/h4-8,10,15H,9H2,1-3H3,(H,25,26)(H,27,30)/t15-/m1/s1
InChIKeyWVVBVYSQRXBGFF-OAHLLOKOSA-N
XLogP3.81
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-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)pyrimidin-4-yl]-methylamino]-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)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 24886603) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-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)pyrimidin-4-yl]-methylamino]-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)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)[C@H](C(=O)NCC(F)(F)F)N(C)c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is WVVBVYSQRXBGFF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20ClF3N6O/c1-10(2)15(18(30)27-9-19(21,22)23)29(3)14-4-5-24-17(28-14)13-8-26-16-12(13)6-11(20)7-25-16/h4-8,10,15H,9H2,1-3H3,(H,25,26)(H,27,30)/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]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 440.86 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 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]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 24886603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).