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

C16H15F3N6O — CID 58896796

IUPAC(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](Nc1ccnc(-c2ccnc3[nH]ccc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H15F3N6O/c1-9(15(26)23-8-16(17,18)19)24-12-4-7-22-14(25-12)11-3-6-21-13-10(11)2-5-20-13/h2-7,9H,8H2,1H3,(H,20,21)(H,23,26)(H,22,24,25)/t9-/m1/s1
InChIKeySHPJFPAZVAZALU-SECBINFHSA-N
MW364.33 g/mol
LogP2.50
Rot. Bonds5

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

(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 58896796) has the molecular formula C16H15F3N6O and a molecular weight of 364.33 g/mol. Its IUPAC name is (2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID58896796
Molecular FormulaC16H15F3N6O
Molecular Weight364.33 g/mol
Exact Mass364.13
IUPAC Name(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](Nc1ccnc(-c2ccnc3[nH]ccc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H15F3N6O/c1-9(15(26)23-8-16(17,18)19)24-12-4-7-22-14(25-12)11-3-6-21-13-10(11)2-5-20-13/h2-7,9H,8H2,1H3,(H,20,21)(H,23,26)(H,22,24,25)/t9-/m1/s1
InChIKeySHPJFPAZVAZALU-SECBINFHSA-N
XLogP2.50
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 58896796) is (2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@@H](Nc1ccnc(-c2ccnc3[nH]ccc23)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is SHPJFPAZVAZALU-SECBINFHSA-N. The full InChI is InChI=1S/C16H15F3N6O/c1-9(15(26)23-8-16(17,18)19)24-12-4-7-22-14(25-12)11-3-6-21-13-10(11)2-5-20-13/h2-7,9H,8H2,1H3,(H,20,21)(H,23,26)(H,22,24,25)/t9-/m1/s1.
What are the key properties of (2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 364.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 58896796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).