2-[[(1R)-1-[1-[(2R)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C25H28F3N7O2 — CID 59414455

IUPAC2-[[(1R)-1-[1-[(2R)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(C)[C@@H](O)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
InChIInChI=1S/C25H28F3N7O2/c1-13(2)21(36)23(37)35-6-4-15(5-7-35)14(3)33-24-32-10-16(9-29)20(34-24)19-12-31-22-18(19)8-17(11-30-22)25(26,27)28/h8,10-15,21,36H,4-7H2,1-3H3,(H,30,31)(H,32,33,34)/t14-,21-/m1/s1
InChIKeyJHDJVKHOUKRILD-SPLOXXLWSA-N
MW515.54 g/mol
LogP3.97
Rot. Bonds6

About 2-[[(1R)-1-[1-[(2R)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1R)-1-[1-[(2R)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414455) has the molecular formula C25H28F3N7O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-[[(1R)-1-[1-[(2R)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-[1-[(2R)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID59414455
Molecular FormulaC25H28F3N7O2
Molecular Weight515.54 g/mol
Exact Mass515.23
IUPAC Name2-[[(1R)-1-[1-[(2R)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(C)[C@@H](O)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
InChIInChI=1S/C25H28F3N7O2/c1-13(2)21(36)23(37)35-6-4-15(5-7-35)14(3)33-24-32-10-16(9-29)20(34-24)19-12-31-22-18(19)8-17(11-30-22)25(26,27)28/h8,10-15,21,36H,4-7H2,1-3H3,(H,30,31)(H,32,33,34)/t14-,21-/m1/s1
InChIKeyJHDJVKHOUKRILD-SPLOXXLWSA-N
XLogP3.97
TPSA130.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R)-1-[1-[(2R)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[1-[(2R)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1R)-1-[1-[(2R)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414455) is 2-[[(1R)-1-[1-[(2R)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-[1-[(2R)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-[1-[(2R)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(C)[C@@H](O)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.
What is the InChIKey of 2-[[(1R)-1-[1-[(2R)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is JHDJVKHOUKRILD-SPLOXXLWSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c1-13(2)21(36)23(37)35-6-4-15(5-7-35)14(3)33-24-32-10-16(9-29)20(34-24)19-12-31-22-18(19)8-17(11-30-22)25(26,27)28/h8,10-15,21,36H,4-7H2,1-3H3,(H,30,31)(H,32,33,34)/t14-,21-/m1/s1.
What are the key properties of 2-[[(1R)-1-[1-[(2R)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-[1-[(2R)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 515.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[1-[(2R)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).