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

C18H18F4N6O — CID 59422106

IUPAC(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC[C@@](C)(Nc1nc(-c2c[nH]c3ncccc23)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H18F4N6O/c1-3-17(2,16(29)26-9-18(20,21)22)28-15-12(19)8-25-14(27-15)11-7-24-13-10(11)5-4-6-23-13/h4-8H,3,9H2,1-2H3,(H,23,24)(H,26,29)(H,25,27,28)/t17-/m1/s1
InChIKeyMLYATQFNLBSZNF-QGZVFWFLSA-N
MW410.38 g/mol
LogP3.42
Rot. Bonds6

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

(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 59422106) has the molecular formula C18H18F4N6O and a molecular weight of 410.38 g/mol. Its IUPAC name is (2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID59422106
Molecular FormulaC18H18F4N6O
Molecular Weight410.38 g/mol
Exact Mass410.15
IUPAC Name(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC[C@@](C)(Nc1nc(-c2c[nH]c3ncccc23)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H18F4N6O/c1-3-17(2,16(29)26-9-18(20,21)22)28-15-12(19)8-25-14(27-15)11-7-24-13-10(11)5-4-6-23-13/h4-8H,3,9H2,1-2H3,(H,23,24)(H,26,29)(H,25,27,28)/t17-/m1/s1
InChIKeyMLYATQFNLBSZNF-QGZVFWFLSA-N
XLogP3.42
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 59422106) is (2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC[C@@](C)(Nc1nc(-c2c[nH]c3ncccc23)ncc1F)C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is MLYATQFNLBSZNF-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18F4N6O/c1-3-17(2,16(29)26-9-18(20,21)22)28-15-12(19)8-25-14(27-15)11-7-24-13-10(11)5-4-6-23-13/h4-8H,3,9H2,1-2H3,(H,23,24)(H,26,29)(H,25,27,28)/t17-/m1/s1.
What are the key properties of (2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 410.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 59422106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).