2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethylurea;bis(2,2,2-trifluoroacetic acid)

C23H18ClF6N7O6 — CID 87998990

IUPAC2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethylurea;bis(2,2,2-trifluoroacetic acid)
SMILESNC(=O)NCCOc1ccc(-c2[nH]c3ncc(Cl)cc3c2-c2cncnc2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16ClN7O2.2C2HF3O2/c20-13-5-14-16(12-6-22-10-23-7-12)17(27-18(14)26-9-13)11-1-2-15(25-8-11)29-4-3-24-19(21)28;2*3-2(4,5)1(6)7/h1-2,5-10H,3-4H2,(H,26,27)(H3,21,24,28);2*(H,6,7)
InChIKeyHPCZEMISGHWIHN-UHFFFAOYSA-N
MW637.88 g/mol
LogP4.05
Rot. Bonds6

About 2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethylurea;bis(2,2,2-trifluoroacetic acid)

2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethylurea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87998990) has the molecular formula C23H18ClF6N7O6 and a molecular weight of 637.88 g/mol. Its IUPAC name is 2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethylurea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethylurea;bis(2,2,2-trifluoroacetic acid)
PubChem CID87998990
Molecular FormulaC23H18ClF6N7O6
Molecular Weight637.88 g/mol
Exact Mass637.09
IUPAC Name2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethylurea;bis(2,2,2-trifluoroacetic acid)
SMILESNC(=O)NCCOc1ccc(-c2[nH]c3ncc(Cl)cc3c2-c2cncnc2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16ClN7O2.2C2HF3O2/c20-13-5-14-16(12-6-22-10-23-7-12)17(27-18(14)26-9-13)11-1-2-15(25-8-11)29-4-3-24-19(21)28;2*3-2(4,5)1(6)7/h1-2,5-10H,3-4H2,(H,26,27)(H3,21,24,28);2*(H,6,7)
InChIKeyHPCZEMISGHWIHN-UHFFFAOYSA-N
XLogP4.05
TPSA206.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.88
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethylurea;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethylurea;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethylurea;bis(2,2,2-trifluoroacetic acid) (CID 87998990) is 2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethylurea;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethylurea;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethylurea;bis(2,2,2-trifluoroacetic acid) is NC(=O)NCCOc1ccc(-c2[nH]c3ncc(Cl)cc3c2-c2cncnc2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethylurea;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HPCZEMISGHWIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7O2.2C2HF3O2/c20-13-5-14-16(12-6-22-10-23-7-12)17(27-18(14)26-9-13)11-1-2-15(25-8-11)29-4-3-24-19(21)28;2*3-2(4,5)1(6)7/h1-2,5-10H,3-4H2,(H,26,27)(H3,21,24,28);2*(H,6,7).
What are the key properties of 2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethylurea;bis(2,2,2-trifluoroacetic acid)?
2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethylurea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 637.88 g/mol, XLogP of 4.05, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]oxy]ethylurea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87998990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).