2-[[1-iodo-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C25H21F3I2N8O — CID 90146441

IUPAC2-[[1-iodo-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(I)(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(OC2CCN(CI)C2)nc1
InChIInChI=1S/C25H21F3I2N8O/c1-24(30,15-2-3-20(32-9-15)39-17-4-5-38(12-17)13-29)37-23-35-8-14(7-31)21(36-23)19-11-34-22-18(19)6-16(10-33-22)25(26,27)28/h2-3,6,8-11,17H,4-5,12-13H2,1H3,(H,33,34)(H,35,36,37)
InChIKeySWHXOIGLLHNEQC-UHFFFAOYSA-N
MW760.30 g/mol
LogP5.87
Rot. Bonds7

About 2-[[1-iodo-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[1-iodo-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 90146441) has the molecular formula C25H21F3I2N8O and a molecular weight of 760.30 g/mol. Its IUPAC name is 2-[[1-iodo-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[1-iodo-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID90146441
Molecular FormulaC25H21F3I2N8O
Molecular Weight760.30 g/mol
Exact Mass759.99
IUPAC Name2-[[1-iodo-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(I)(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(OC2CCN(CI)C2)nc1
InChIInChI=1S/C25H21F3I2N8O/c1-24(30,15-2-3-20(32-9-15)39-17-4-5-38(12-17)13-29)37-23-35-8-14(7-31)21(36-23)19-11-34-22-18(19)6-16(10-33-22)25(26,27)28/h2-3,6,8-11,17H,4-5,12-13H2,1H3,(H,33,34)(H,35,36,37)
InChIKeySWHXOIGLLHNEQC-UHFFFAOYSA-N
XLogP5.87
TPSA115.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.30
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-iodo-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[1-iodo-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 90146441) is 2-[[1-iodo-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[1-iodo-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[1-iodo-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(I)(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(OC2CCN(CI)C2)nc1.
What is the InChIKey of 2-[[1-iodo-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is SWHXOIGLLHNEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3I2N8O/c1-24(30,15-2-3-20(32-9-15)39-17-4-5-38(12-17)13-29)37-23-35-8-14(7-31)21(36-23)19-11-34-22-18(19)6-16(10-33-22)25(26,27)28/h2-3,6,8-11,17H,4-5,12-13H2,1H3,(H,33,34)(H,35,36,37).
What are the key properties of 2-[[1-iodo-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[1-iodo-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 760.30 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-iodo-1-[6-[1-(iodomethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90146441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).