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

C23H25F3N8O2 — CID 59414608

IUPAC2-[[(1R)-1-[1-[(2R)-2-amino-3-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](N)CO)CC1
InChIInChI=1S/C23H25F3N8O2/c1-12(13-2-4-34(5-3-13)21(36)18(28)11-35)32-22-31-8-14(7-27)19(33-22)17-10-30-20-16(17)6-15(9-29-20)23(24,25)26/h6,8-10,12-13,18,35H,2-5,11,28H2,1H3,(H,29,30)(H,31,32,33)/t12-,18-/m1/s1
InChIKeyUPSVPDWKHZNBGA-KZULUSFZSA-N
MW502.50 g/mol
LogP2.27
Rot. Bonds6

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

2-[[(1R)-1-[1-[(2R)-2-amino-3-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414608) has the molecular formula C23H25F3N8O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 2-[[(1R)-1-[1-[(2R)-2-amino-3-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-[(2R)-2-amino-3-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID59414608
Molecular FormulaC23H25F3N8O2
Molecular Weight502.50 g/mol
Exact Mass502.21
IUPAC Name2-[[(1R)-1-[1-[(2R)-2-amino-3-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](N)CO)CC1
InChIInChI=1S/C23H25F3N8O2/c1-12(13-2-4-34(5-3-13)21(36)18(28)11-35)32-22-31-8-14(7-27)19(33-22)17-10-30-20-16(17)6-15(9-29-20)23(24,25)26/h6,8-10,12-13,18,35H,2-5,11,28H2,1H3,(H,29,30)(H,31,32,33)/t12-,18-/m1/s1
InChIKeyUPSVPDWKHZNBGA-KZULUSFZSA-N
XLogP2.27
TPSA156.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R)-1-[1-[(2R)-2-amino-3-hydroxypropanoyl]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)-2-amino-3-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-[(2R)-2-amino-3-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414608) is 2-[[(1R)-1-[1-[(2R)-2-amino-3-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-[(2R)-2-amino-3-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-[(2R)-2-amino-3-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](N)CO)CC1.
What is the InChIKey of 2-[[(1R)-1-[1-[(2R)-2-amino-3-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is UPSVPDWKHZNBGA-KZULUSFZSA-N. The full InChI is InChI=1S/C23H25F3N8O2/c1-12(13-2-4-34(5-3-13)21(36)18(28)11-35)32-22-31-8-14(7-27)19(33-22)17-10-30-20-16(17)6-15(9-29-20)23(24,25)26/h6,8-10,12-13,18,35H,2-5,11,28H2,1H3,(H,29,30)(H,31,32,33)/t12-,18-/m1/s1.
What are the key properties of 2-[[(1R)-1-[1-[(2R)-2-amino-3-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-[1-[(2R)-2-amino-3-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 502.50 g/mol, XLogP of 2.27, 6 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)-2-amino-3-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 59414608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).