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

C24H26F3N7O2 — CID 57465838

IUPAC(2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide
SMILESC[C@@H](O)C(=O)NC1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
InChIInChI=1S/C24H26F3N7O2/c1-12(14-3-5-17(6-4-14)33-22(36)13(2)35)32-23-31-9-15(8-28)20(34-23)19-11-30-21-18(19)7-16(10-29-21)24(25,26)27/h7,9-14,17,35H,3-6H2,1-2H3,(H,29,30)(H,33,36)(H,31,32,34)/t12-,13-,14?,17?/m1/s1
InChIKeyVCYZRVXUIUSMEU-GXZXJKLZSA-N
MW501.51 g/mol
LogP3.77
Rot. Bonds6

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

(2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide (PubChem CID 57465838) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide
PubChem CID57465838
Molecular FormulaC24H26F3N7O2
Molecular Weight501.51 g/mol
Exact Mass501.21
IUPAC Name(2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide
SMILESC[C@@H](O)C(=O)NC1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
InChIInChI=1S/C24H26F3N7O2/c1-12(14-3-5-17(6-4-14)33-22(36)13(2)35)32-23-31-9-15(8-28)20(34-23)19-11-30-21-18(19)7-16(10-29-21)24(25,26)27/h7,9-14,17,35H,3-6H2,1-2H3,(H,29,30)(H,33,36)(H,31,32,34)/t12-,13-,14?,17?/m1/s1
InChIKeyVCYZRVXUIUSMEU-GXZXJKLZSA-N
XLogP3.77
TPSA139.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide?
The IUPAC name of (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide (CID 57465838) is (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide.
What is the SMILES notation for (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide?
The canonical SMILES for (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide is C[C@@H](O)C(=O)NC1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.
What is the InChIKey of (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide?
The InChIKey is VCYZRVXUIUSMEU-GXZXJKLZSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-12(14-3-5-17(6-4-14)33-22(36)13(2)35)32-23-31-9-15(8-28)20(34-23)19-11-30-21-18(19)7-16(10-29-21)24(25,26)27/h7,9-14,17,35H,3-6H2,1-2H3,(H,29,30)(H,33,36)(H,31,32,34)/t12-,13-,14?,17?/m1/s1.
What are the key properties of (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide?
(2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide has a molecular weight of 501.51 g/mol, XLogP of 3.77, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide is sourced from PubChem (CID 57465838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).