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

C24H25F3N8O — CID 59414370

IUPAC2-[[(1R)-1-[1-(azetidine-3-carbonyl)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)C2CNC2)CC1
InChIInChI=1S/C24H25F3N8O/c1-13(14-2-4-35(5-3-14)22(36)16-8-29-9-16)33-23-32-10-15(7-28)20(34-23)19-12-31-21-18(19)6-17(11-30-21)24(25,26)27/h6,10-14,16,29H,2-5,8-9H2,1H3,(H,30,31)(H,32,33,34)/t13-/m1/s1
InChIKeyFYUODESECZDHQF-CYBMUJFWSA-N
MW498.51 g/mol
LogP3.17
Rot. Bonds5

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

2-[[(1R)-1-[1-(azetidine-3-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414370) has the molecular formula C24H25F3N8O and a molecular weight of 498.51 g/mol. Its IUPAC name is 2-[[(1R)-1-[1-(azetidine-3-carbonyl)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-(azetidine-3-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID59414370
Molecular FormulaC24H25F3N8O
Molecular Weight498.51 g/mol
Exact Mass498.21
IUPAC Name2-[[(1R)-1-[1-(azetidine-3-carbonyl)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)C2CNC2)CC1
InChIInChI=1S/C24H25F3N8O/c1-13(14-2-4-35(5-3-14)22(36)16-8-29-9-16)33-23-32-10-15(7-28)20(34-23)19-12-31-21-18(19)6-17(11-30-21)24(25,26)27/h6,10-14,16,29H,2-5,8-9H2,1H3,(H,30,31)(H,32,33,34)/t13-/m1/s1
InChIKeyFYUODESECZDHQF-CYBMUJFWSA-N
XLogP3.17
TPSA122.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.17
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-(azetidine-3-carbonyl)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-(azetidine-3-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414370) is 2-[[(1R)-1-[1-(azetidine-3-carbonyl)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-(azetidine-3-carbonyl)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-(azetidine-3-carbonyl)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)C2CNC2)CC1.
What is the InChIKey of 2-[[(1R)-1-[1-(azetidine-3-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is FYUODESECZDHQF-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H25F3N8O/c1-13(14-2-4-35(5-3-14)22(36)16-8-29-9-16)33-23-32-10-15(7-28)20(34-23)19-12-31-21-18(19)6-17(11-30-21)24(25,26)27/h6,10-14,16,29H,2-5,8-9H2,1H3,(H,30,31)(H,32,33,34)/t13-/m1/s1.
What are the key properties of 2-[[(1R)-1-[1-(azetidine-3-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-[1-(azetidine-3-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 498.51 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[1-(azetidine-3-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).