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

C17H16ClF3N6O — CID 24886601

IUPAC(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](C(=O)NCC(F)(F)F)N(C)c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C17H16ClF3N6O/c1-9(16(28)25-8-17(19,20)21)27(2)13-3-4-22-15(26-13)12-7-24-14-11(12)5-10(18)6-23-14/h3-7,9H,8H2,1-2H3,(H,23,24)(H,25,28)/t9-/m1/s1
InChIKeyJJYBOACTXCIBPC-SECBINFHSA-N
MW412.80 g/mol
LogP3.18
Rot. Bonds5

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

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 24886601) has the molecular formula C17H16ClF3N6O and a molecular weight of 412.80 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID24886601
Molecular FormulaC17H16ClF3N6O
Molecular Weight412.80 g/mol
Exact Mass412.10
IUPAC Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](C(=O)NCC(F)(F)F)N(C)c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C17H16ClF3N6O/c1-9(16(28)25-8-17(19,20)21)27(2)13-3-4-22-15(26-13)12-7-24-14-11(12)5-10(18)6-23-14/h3-7,9H,8H2,1-2H3,(H,23,24)(H,25,28)/t9-/m1/s1
InChIKeyJJYBOACTXCIBPC-SECBINFHSA-N
XLogP3.18
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 53.18
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]-N-(2,2,2-trifluoroethyl)propanamide 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]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)propanamide (CID 24886601) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)propanamide is 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]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is JJYBOACTXCIBPC-SECBINFHSA-N. The full InChI is InChI=1S/C17H16ClF3N6O/c1-9(16(28)25-8-17(19,20)21)27(2)13-3-4-22-15(26-13)12-7-24-14-11(12)5-10(18)6-23-14/h3-7,9H,8H2,1-2H3,(H,23,24)(H,25,28)/t9-/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]-N-(2,2,2-trifluoroethyl)propanamide?
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 412.80 g/mol, XLogP of 3.18, 5 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]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 24886601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).