N-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2,2-trifluoroacetamide

C8H3ClF3IN4O — CID 162534510

IUPACN-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1nc(Cl)c2c(I)c[nH]c2n1)C(F)(F)F
InChIInChI=1S/C8H3ClF3IN4O/c9-4-3-2(13)1-14-5(3)16-7(15-4)17-6(18)8(10,11)12/h1H,(H2,14,15,16,17,18)
InChIKeySRAZHFYONKBRCI-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.72
Rot. Bonds1

About N-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2,2-trifluoroacetamide

N-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2,2-trifluoroacetamide (PubChem CID 162534510) has the molecular formula C8H3ClF3IN4O and a molecular weight of 390.49 g/mol. Its IUPAC name is N-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2,2-trifluoroacetamide
PubChem CID162534510
Molecular FormulaC8H3ClF3IN4O
Molecular Weight390.49 g/mol
Exact Mass389.90
IUPAC NameN-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1nc(Cl)c2c(I)c[nH]c2n1)C(F)(F)F
InChIInChI=1S/C8H3ClF3IN4O/c9-4-3-2(13)1-14-5(3)16-7(15-4)17-6(18)8(10,11)12/h1H,(H2,14,15,16,17,18)
InChIKeySRAZHFYONKBRCI-UHFFFAOYSA-N
XLogP2.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2,2-trifluoroacetamide (CID 162534510) is N-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2,2-trifluoroacetamide is O=C(Nc1nc(Cl)c2c(I)c[nH]c2n1)C(F)(F)F.
What is the InChIKey of N-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2,2-trifluoroacetamide?
The InChIKey is SRAZHFYONKBRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3IN4O/c9-4-3-2(13)1-14-5(3)16-7(15-4)17-6(18)8(10,11)12/h1H,(H2,14,15,16,17,18).
What are the key properties of N-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2,2-trifluoroacetamide?
N-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2,2-trifluoroacetamide has a molecular weight of 390.49 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162534510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).