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

C25H27F3N8O2 — CID 59414297

IUPAC2-[[(1R)-1-[1-[(2R,4S)-4-hydroxypyrrolidine-2-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)[C@H]2C[C@H](O)CN2)CC1
InChIInChI=1S/C25H27F3N8O2/c1-13(14-2-4-36(5-3-14)23(38)20-7-17(37)11-30-20)34-24-33-9-15(8-29)21(35-24)19-12-32-22-18(19)6-16(10-31-22)25(26,27)28/h6,9-10,12-14,17,20,30,37H,2-5,7,11H2,1H3,(H,31,32)(H,33,34,35)/t13-,17+,20-/m1/s1
InChIKeyXTKKBLOLTOZDMC-ASUYLVSUSA-N
MW528.54 g/mol
LogP2.67
Rot. Bonds5

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

2-[[(1R)-1-[1-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414297) has the molecular formula C25H27F3N8O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is 2-[[(1R)-1-[1-[(2R,4S)-4-hydroxypyrrolidine-2-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-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID59414297
Molecular FormulaC25H27F3N8O2
Molecular Weight528.54 g/mol
Exact Mass528.22
IUPAC Name2-[[(1R)-1-[1-[(2R,4S)-4-hydroxypyrrolidine-2-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)[C@H]2C[C@H](O)CN2)CC1
InChIInChI=1S/C25H27F3N8O2/c1-13(14-2-4-36(5-3-14)23(38)20-7-17(37)11-30-20)34-24-33-9-15(8-29)21(35-24)19-12-32-22-18(19)6-16(10-31-22)25(26,27)28/h6,9-10,12-14,17,20,30,37H,2-5,7,11H2,1H3,(H,31,32)(H,33,34,35)/t13-,17+,20-/m1/s1
InChIKeyXTKKBLOLTOZDMC-ASUYLVSUSA-N
XLogP2.67
TPSA142.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R)-1-[1-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]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,4S)-4-hydroxypyrrolidine-2-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-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414297) is 2-[[(1R)-1-[1-[(2R,4S)-4-hydroxypyrrolidine-2-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-[(2R,4S)-4-hydroxypyrrolidine-2-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-[(2R,4S)-4-hydroxypyrrolidine-2-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)[C@H]2C[C@H](O)CN2)CC1.
What is the InChIKey of 2-[[(1R)-1-[1-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is XTKKBLOLTOZDMC-ASUYLVSUSA-N. The full InChI is InChI=1S/C25H27F3N8O2/c1-13(14-2-4-36(5-3-14)23(38)20-7-17(37)11-30-20)34-24-33-9-15(8-29)21(35-24)19-12-32-22-18(19)6-16(10-31-22)25(26,27)28/h6,9-10,12-14,17,20,30,37H,2-5,7,11H2,1H3,(H,31,32)(H,33,34,35)/t13-,17+,20-/m1/s1.
What are the key properties of 2-[[(1R)-1-[1-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-[1-[(2R,4S)-4-hydroxypyrrolidine-2-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 528.54 g/mol, XLogP of 2.67, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[1-[(2R,4S)-4-hydroxypyrrolidine-2-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 59414297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).