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

C23H21F6N7O2 — CID 59414584

IUPAC2-[[(1R)-1-[1-[(2S)-3,3,3-trifluoro-2-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)[C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C23H21F6N7O2/c1-11(12-2-4-36(5-3-12)20(38)18(37)23(27,28)29)34-21-33-8-13(7-30)17(35-21)16-10-32-19-15(16)6-14(9-31-19)22(24,25)26/h6,8-12,18,37H,2-5H2,1H3,(H,31,32)(H,33,34,35)/t11-,18+/m1/s1
InChIKeyNBPKEYQSTCINLR-ZMZPIMSZSA-N
MW541.46 g/mol
LogP3.87
Rot. Bonds5

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

2-[[(1R)-1-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414584) has the molecular formula C23H21F6N7O2 and a molecular weight of 541.46 g/mol. Its IUPAC name is 2-[[(1R)-1-[1-[(2S)-3,3,3-trifluoro-2-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-[(2S)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID59414584
Molecular FormulaC23H21F6N7O2
Molecular Weight541.46 g/mol
Exact Mass541.17
IUPAC Name2-[[(1R)-1-[1-[(2S)-3,3,3-trifluoro-2-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)[C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C23H21F6N7O2/c1-11(12-2-4-36(5-3-12)20(38)18(37)23(27,28)29)34-21-33-8-13(7-30)17(35-21)16-10-32-19-15(16)6-14(9-31-19)22(24,25)26/h6,8-12,18,37H,2-5H2,1H3,(H,31,32)(H,33,34,35)/t11-,18+/m1/s1
InChIKeyNBPKEYQSTCINLR-ZMZPIMSZSA-N
XLogP3.87
TPSA130.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.46
LogP ≤ 53.87
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-[(2S)-3,3,3-trifluoro-2-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-[(2S)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414584) is 2-[[(1R)-1-[1-[(2S)-3,3,3-trifluoro-2-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-[(2S)-3,3,3-trifluoro-2-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-[(2S)-3,3,3-trifluoro-2-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)[C@H](O)C(F)(F)F)CC1.
What is the InChIKey of 2-[[(1R)-1-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is NBPKEYQSTCINLR-ZMZPIMSZSA-N. The full InChI is InChI=1S/C23H21F6N7O2/c1-11(12-2-4-36(5-3-12)20(38)18(37)23(27,28)29)34-21-33-8-13(7-30)17(35-21)16-10-32-19-15(16)6-14(9-31-19)22(24,25)26/h6,8-12,18,37H,2-5H2,1H3,(H,31,32)(H,33,34,35)/t11-,18+/m1/s1.
What are the key properties of 2-[[(1R)-1-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-[1-[(2S)-3,3,3-trifluoro-2-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 541.46 g/mol, XLogP of 3.87, 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-[(2S)-3,3,3-trifluoro-2-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 59414584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).