N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide

C24H20F3N7O — CID 25019932

IUPACN-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1
InChIInChI=1S/C24H20F3N7O/c1-3-20(35)33-17-6-4-14(5-7-17)13(2)32-23-31-10-15(9-28)21(34-23)19-12-30-22-18(19)8-16(11-29-22)24(25,26)27/h4-8,10-13H,3H2,1-2H3,(H,29,30)(H,33,35)(H,31,32,34)/t13-/m1/s1
InChIKeyGZAUMUVPQIWIEM-CYBMUJFWSA-N
MW479.47 g/mol
LogP5.43
Rot. Bonds6

About N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide

N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide (PubChem CID 25019932) has the molecular formula C24H20F3N7O and a molecular weight of 479.47 g/mol. Its IUPAC name is N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide
PubChem CID25019932
Molecular FormulaC24H20F3N7O
Molecular Weight479.47 g/mol
Exact Mass479.17
IUPAC NameN-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1
InChIInChI=1S/C24H20F3N7O/c1-3-20(35)33-17-6-4-14(5-7-17)13(2)32-23-31-10-15(9-28)21(34-23)19-12-30-22-18(19)8-16(11-29-22)24(25,26)27/h4-8,10-13H,3H2,1-2H3,(H,29,30)(H,33,35)(H,31,32,34)/t13-/m1/s1
InChIKeyGZAUMUVPQIWIEM-CYBMUJFWSA-N
XLogP5.43
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.47
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide?
The IUPAC name of N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide (CID 25019932) is N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide?
The canonical SMILES for N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide is CCC(=O)Nc1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.
What is the InChIKey of N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide?
The InChIKey is GZAUMUVPQIWIEM-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H20F3N7O/c1-3-20(35)33-17-6-4-14(5-7-17)13(2)32-23-31-10-15(9-28)21(34-23)19-12-30-22-18(19)8-16(11-29-22)24(25,26)27/h4-8,10-13H,3H2,1-2H3,(H,29,30)(H,33,35)(H,31,32,34)/t13-/m1/s1.
What are the key properties of N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide?
N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide has a molecular weight of 479.47 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide is sourced from PubChem (CID 25019932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).