2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C17H14F3N7O — CID 69303848

IUPAC2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Nc1cc(C#N)cc(-c2c[nH]c3ncncc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H14F3N7O/c1-9(16(28)24-7-17(18,19)20)26-14-3-10(4-21)2-13(27-14)11-6-23-15-12(11)5-22-8-25-15/h2-3,5-6,8-9H,7H2,1H3,(H,24,28)(H,26,27)(H,22,23,25)
InChIKeyMPWTYGSKMXNDIA-UHFFFAOYSA-N
MW389.34 g/mol
LogP2.37
Rot. Bonds5

About 2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide

2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 69303848) has the molecular formula C17H14F3N7O and a molecular weight of 389.34 g/mol. Its IUPAC name is 2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID69303848
Molecular FormulaC17H14F3N7O
Molecular Weight389.34 g/mol
Exact Mass389.12
IUPAC Name2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Nc1cc(C#N)cc(-c2c[nH]c3ncncc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H14F3N7O/c1-9(16(28)24-7-17(18,19)20)26-14-3-10(4-21)2-13(27-14)11-6-23-15-12(11)5-22-8-25-15/h2-3,5-6,8-9H,7H2,1H3,(H,24,28)(H,26,27)(H,22,23,25)
InChIKeyMPWTYGSKMXNDIA-UHFFFAOYSA-N
XLogP2.37
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 69303848) is 2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide is CC(Nc1cc(C#N)cc(-c2c[nH]c3ncncc23)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is MPWTYGSKMXNDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N7O/c1-9(16(28)24-7-17(18,19)20)26-14-3-10(4-21)2-13(27-14)11-6-23-15-12(11)5-22-8-25-15/h2-3,5-6,8-9H,7H2,1H3,(H,24,28)(H,26,27)(H,22,23,25).
What are the key properties of 2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 389.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 69303848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).