2-[(1-ethylpyrazol-4-yl)amino]-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C17H19FN8O — CID 142615158

IUPAC2-[(1-ethylpyrazol-4-yl)amino]-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCn1cc(Nc2nc(O[C@@H]3CNCC[C@H]3F)c3c(C#N)c[nH]c3n2)cn1
InChIInChI=1S/C17H19FN8O/c1-2-26-9-11(7-22-26)23-17-24-15-14(10(5-19)6-21-15)16(25-17)27-13-8-20-4-3-12(13)18/h6-7,9,12-13,20H,2-4,8H2,1H3,(H2,21,23,24,25)/t12-,13-/m1/s1
InChIKeyQOCRJKKSGLUBQR-CHWSQXEVSA-N
MW370.39 g/mol
LogP1.87
Rot. Bonds5

About 2-[(1-ethylpyrazol-4-yl)amino]-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-[(1-ethylpyrazol-4-yl)amino]-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 142615158) has the molecular formula C17H19FN8O and a molecular weight of 370.39 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)amino]-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)amino]-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID142615158
Molecular FormulaC17H19FN8O
Molecular Weight370.39 g/mol
Exact Mass370.17
IUPAC Name2-[(1-ethylpyrazol-4-yl)amino]-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCn1cc(Nc2nc(O[C@@H]3CNCC[C@H]3F)c3c(C#N)c[nH]c3n2)cn1
InChIInChI=1S/C17H19FN8O/c1-2-26-9-11(7-22-26)23-17-24-15-14(10(5-19)6-21-15)16(25-17)27-13-8-20-4-3-12(13)18/h6-7,9,12-13,20H,2-4,8H2,1H3,(H2,21,23,24,25)/t12-,13-/m1/s1
InChIKeyQOCRJKKSGLUBQR-CHWSQXEVSA-N
XLogP1.87
TPSA116.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)amino]-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)amino]-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 142615158) is 2-[(1-ethylpyrazol-4-yl)amino]-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)amino]-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)amino]-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CCn1cc(Nc2nc(O[C@@H]3CNCC[C@H]3F)c3c(C#N)c[nH]c3n2)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)amino]-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is QOCRJKKSGLUBQR-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H19FN8O/c1-2-26-9-11(7-22-26)23-17-24-15-14(10(5-19)6-21-15)16(25-17)27-13-8-20-4-3-12(13)18/h6-7,9,12-13,20H,2-4,8H2,1H3,(H2,21,23,24,25)/t12-,13-/m1/s1.
What are the key properties of 2-[(1-ethylpyrazol-4-yl)amino]-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-[(1-ethylpyrazol-4-yl)amino]-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 370.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)amino]-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 142615158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).