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

C24H24F3N9O — CID 59414487

IUPAC2-[[(1R)-1-[1-[(2S)-2-amino-3-cyanopropanoyl]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](N)CC#N)CC1
InChIInChI=1S/C24H24F3N9O/c1-13(14-3-6-36(7-4-14)22(37)19(30)2-5-28)34-23-33-10-15(9-29)20(35-23)18-12-32-21-17(18)8-16(11-31-21)24(25,26)27/h8,10-14,19H,2-4,6-7,30H2,1H3,(H,31,32)(H,33,34,35)/t13-,19+/m1/s1
InChIKeyQJRIDMKMRLRGIX-YJYMSZOUSA-N
MW511.51 g/mol
LogP3.19
Rot. Bonds6

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

2-[[(1R)-1-[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414487) has the molecular formula C24H24F3N9O and a molecular weight of 511.51 g/mol. Its IUPAC name is 2-[[(1R)-1-[1-[(2S)-2-amino-3-cyanopropanoyl]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)-2-amino-3-cyanopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID59414487
Molecular FormulaC24H24F3N9O
Molecular Weight511.51 g/mol
Exact Mass511.21
IUPAC Name2-[[(1R)-1-[1-[(2S)-2-amino-3-cyanopropanoyl]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](N)CC#N)CC1
InChIInChI=1S/C24H24F3N9O/c1-13(14-3-6-36(7-4-14)22(37)19(30)2-5-28)34-23-33-10-15(9-29)20(35-23)18-12-32-21-17(18)8-16(11-31-21)24(25,26)27/h8,10-14,19H,2-4,6-7,30H2,1H3,(H,31,32)(H,33,34,35)/t13-,19+/m1/s1
InChIKeyQJRIDMKMRLRGIX-YJYMSZOUSA-N
XLogP3.19
TPSA160.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R)-1-[1-[(2S)-2-amino-3-cyanopropanoyl]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-[(2S)-2-amino-3-cyanopropanoyl]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)-2-amino-3-cyanopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414487) is 2-[[(1R)-1-[1-[(2S)-2-amino-3-cyanopropanoyl]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)-2-amino-3-cyanopropanoyl]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)-2-amino-3-cyanopropanoyl]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](N)CC#N)CC1.
What is the InChIKey of 2-[[(1R)-1-[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is QJRIDMKMRLRGIX-YJYMSZOUSA-N. The full InChI is InChI=1S/C24H24F3N9O/c1-13(14-3-6-36(7-4-14)22(37)19(30)2-5-28)34-23-33-10-15(9-29)20(35-23)18-12-32-21-17(18)8-16(11-31-21)24(25,26)27/h8,10-14,19H,2-4,6-7,30H2,1H3,(H,31,32)(H,33,34,35)/t13-,19+/m1/s1.
What are the key properties of 2-[[(1R)-1-[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 511.51 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).