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

C23H23F4N7O2 — CID 59414572

IUPAC2-[1-[4-fluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1(F)CCN(C(=O)[C@@H](C)O)CC1
InChIInChI=1S/C23H23F4N7O2/c1-12(35)20(36)34-5-3-22(24,4-6-34)13(2)32-21-31-9-14(8-28)18(33-21)17-11-30-19-16(17)7-15(10-29-19)23(25,26)27/h7,9-13,35H,3-6H2,1-2H3,(H,29,30)(H,31,32,33)/t12-,13?/m1/s1
InChIKeyCNFQLMINRQKZKG-PZORYLMUSA-N
MW505.48 g/mol
LogP3.42
Rot. Bonds5

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

2-[1-[4-fluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414572) has the molecular formula C23H23F4N7O2 and a molecular weight of 505.48 g/mol. Its IUPAC name is 2-[1-[4-fluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-[4-fluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID59414572
Molecular FormulaC23H23F4N7O2
Molecular Weight505.48 g/mol
Exact Mass505.18
IUPAC Name2-[1-[4-fluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1(F)CCN(C(=O)[C@@H](C)O)CC1
InChIInChI=1S/C23H23F4N7O2/c1-12(35)20(36)34-5-3-22(24,4-6-34)13(2)32-21-31-9-14(8-28)18(33-21)17-11-30-19-16(17)7-15(10-29-19)23(25,26)27/h7,9-13,35H,3-6H2,1-2H3,(H,29,30)(H,31,32,33)/t12-,13?/m1/s1
InChIKeyCNFQLMINRQKZKG-PZORYLMUSA-N
XLogP3.42
TPSA130.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[1-[4-fluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethylamino]-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-[1-[4-fluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[1-[4-fluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414572) is 2-[1-[4-fluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[1-[4-fluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[1-[4-fluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1(F)CCN(C(=O)[C@@H](C)O)CC1.
What is the InChIKey of 2-[1-[4-fluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is CNFQLMINRQKZKG-PZORYLMUSA-N. The full InChI is InChI=1S/C23H23F4N7O2/c1-12(35)20(36)34-5-3-22(24,4-6-34)13(2)32-21-31-9-14(8-28)18(33-21)17-11-30-19-16(17)7-15(10-29-19)23(25,26)27/h7,9-13,35H,3-6H2,1-2H3,(H,29,30)(H,31,32,33)/t12-,13?/m1/s1.
What are the key properties of 2-[1-[4-fluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[1-[4-fluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 505.48 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-fluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).