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

C18H18ClF3N6OS — CID 24884618

IUPAC(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCSCC[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H18ClF3N6OS/c1-30-5-3-13(17(29)26-9-18(20,21)22)27-14-2-4-23-16(28-14)12-8-25-15-11(12)6-10(19)7-24-15/h2,4,6-8,13H,3,5,9H2,1H3,(H,24,25)(H,26,29)(H,23,27,28)/t13-/m1/s1
InChIKeyRDMYOHATTQLBQB-CYBMUJFWSA-N
MW458.90 g/mol
LogP3.89
Rot. Bonds8

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

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 24884618) has the molecular formula C18H18ClF3N6OS and a molecular weight of 458.90 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-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]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID24884618
Molecular FormulaC18H18ClF3N6OS
Molecular Weight458.90 g/mol
Exact Mass458.09
IUPAC Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCSCC[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H18ClF3N6OS/c1-30-5-3-13(17(29)26-9-18(20,21)22)27-14-2-4-23-16(28-14)12-8-25-15-11(12)6-10(19)7-24-15/h2,4,6-8,13H,3,5,9H2,1H3,(H,24,25)(H,26,29)(H,23,27,28)/t13-/m1/s1
InChIKeyRDMYOHATTQLBQB-CYBMUJFWSA-N
XLogP3.89
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-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]amino]-4-methylsulfanyl-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]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide (CID 24884618) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-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]amino]-4-methylsulfanyl-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]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide is CSCC[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is RDMYOHATTQLBQB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18ClF3N6OS/c1-30-5-3-13(17(29)26-9-18(20,21)22)27-14-2-4-23-16(28-14)12-8-25-15-11(12)6-10(19)7-24-15/h2,4,6-8,13H,3,5,9H2,1H3,(H,24,25)(H,26,29)(H,23,27,28)/t13-/m1/s1.
What are the key properties of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 458.90 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 24884618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).