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

C23H24F3N7O2 — CID 59414343

IUPAC2-[[(1R)-1-[1-(3-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)CCO)CC1
InChIInChI=1S/C23H24F3N7O2/c1-13(14-2-5-33(6-3-14)19(35)4-7-34)31-22-30-10-15(9-27)20(32-22)18-12-29-21-17(18)8-16(11-28-21)23(24,25)26/h8,10-14,34H,2-7H2,1H3,(H,28,29)(H,30,31,32)/t13-/m1/s1
InChIKeyNPKYWYLNBSIDGM-CYBMUJFWSA-N
MW487.49 g/mol
LogP3.33
Rot. Bonds6

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

2-[[(1R)-1-[1-(3-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414343) has the molecular formula C23H24F3N7O2 and a molecular weight of 487.49 g/mol. Its IUPAC name is 2-[[(1R)-1-[1-(3-hydroxypropanoyl)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-(3-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID59414343
Molecular FormulaC23H24F3N7O2
Molecular Weight487.49 g/mol
Exact Mass487.19
IUPAC Name2-[[(1R)-1-[1-(3-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)CCO)CC1
InChIInChI=1S/C23H24F3N7O2/c1-13(14-2-5-33(6-3-14)19(35)4-7-34)31-22-30-10-15(9-27)20(32-22)18-12-29-21-17(18)8-16(11-28-21)23(24,25)26/h8,10-14,34H,2-7H2,1H3,(H,28,29)(H,30,31,32)/t13-/m1/s1
InChIKeyNPKYWYLNBSIDGM-CYBMUJFWSA-N
XLogP3.33
TPSA130.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[1-(3-hydroxypropanoyl)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-(3-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414343) is 2-[[(1R)-1-[1-(3-hydroxypropanoyl)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-(3-hydroxypropanoyl)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-(3-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)CCO)CC1.
What is the InChIKey of 2-[[(1R)-1-[1-(3-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is NPKYWYLNBSIDGM-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H24F3N7O2/c1-13(14-2-5-33(6-3-14)19(35)4-7-34)31-22-30-10-15(9-27)20(32-22)18-12-29-21-17(18)8-16(11-28-21)23(24,25)26/h8,10-14,34H,2-7H2,1H3,(H,28,29)(H,30,31,32)/t13-/m1/s1.
What are the key properties of 2-[[(1R)-1-[1-(3-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-[1-(3-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 487.49 g/mol, XLogP of 3.33, 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-(3-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).