(2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

C18H18ClF3N6O — CID 71253229

IUPAC(2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@@H](Nc1cncc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H18ClF3N6O/c1-9(2)15(17(29)26-8-18(20,21)22)28-14-7-23-6-13(27-14)12-5-25-16-11(12)3-10(19)4-24-16/h3-7,9,15H,8H2,1-2H3,(H,24,25)(H,26,29)(H,27,28)/t15-/m1/s1
InChIKeyYXNMTCACPPSOHO-OAHLLOKOSA-N
MW426.83 g/mol
LogP3.79
Rot. Bonds6

About (2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

(2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 71253229) has the molecular formula C18H18ClF3N6O and a molecular weight of 426.83 g/mol. Its IUPAC name is (2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID71253229
Molecular FormulaC18H18ClF3N6O
Molecular Weight426.83 g/mol
Exact Mass426.12
IUPAC Name(2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@@H](Nc1cncc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H18ClF3N6O/c1-9(2)15(17(29)26-8-18(20,21)22)28-14-7-23-6-13(27-14)12-5-25-16-11(12)3-10(19)4-24-16/h3-7,9,15H,8H2,1-2H3,(H,24,25)(H,26,29)(H,27,28)/t15-/m1/s1
InChIKeyYXNMTCACPPSOHO-OAHLLOKOSA-N
XLogP3.79
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-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-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 71253229) is (2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)[C@@H](Nc1cncc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is YXNMTCACPPSOHO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18ClF3N6O/c1-9(2)15(17(29)26-8-18(20,21)22)28-14-7-23-6-13(27-14)12-5-25-16-11(12)3-10(19)4-24-16/h3-7,9,15H,8H2,1-2H3,(H,24,25)(H,26,29)(H,27,28)/t15-/m1/s1.
What are the key properties of (2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
(2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 426.83 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 71253229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).