(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(1-ethylpyrazol-4-yl)amino]-2-fluoro-3-pyridinyl]methanone

C20H18FN7O — CID 54588940

IUPAC(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(1-ethylpyrazol-4-yl)amino]-2-fluoro-3-pyridinyl]methanone
SMILESCCn1cc(Nc2ccc(C(=O)c3c[nH]c4ncnc(C5CC5)c34)c(F)n2)cn1
InChIInChI=1S/C20H18FN7O/c1-2-28-9-12(7-25-28)26-15-6-5-13(19(21)27-15)18(29)14-8-22-20-16(14)17(11-3-4-11)23-10-24-20/h5-11H,2-4H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyOLGGMDAROCVSTK-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.56
Rot. Bonds6

About (4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(1-ethylpyrazol-4-yl)amino]-2-fluoro-3-pyridinyl]methanone

(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(1-ethylpyrazol-4-yl)amino]-2-fluoro-3-pyridinyl]methanone (PubChem CID 54588940) has the molecular formula C20H18FN7O and a molecular weight of 391.41 g/mol. Its IUPAC name is (4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(1-ethylpyrazol-4-yl)amino]-2-fluoro-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(1-ethylpyrazol-4-yl)amino]-2-fluoro-3-pyridinyl]methanone
PubChem CID54588940
Molecular FormulaC20H18FN7O
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(1-ethylpyrazol-4-yl)amino]-2-fluoro-3-pyridinyl]methanone
SMILESCCn1cc(Nc2ccc(C(=O)c3c[nH]c4ncnc(C5CC5)c34)c(F)n2)cn1
InChIInChI=1S/C20H18FN7O/c1-2-28-9-12(7-25-28)26-15-6-5-13(19(21)27-15)18(29)14-8-22-20-16(14)17(11-3-4-11)23-10-24-20/h5-11H,2-4H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyOLGGMDAROCVSTK-UHFFFAOYSA-N
XLogP3.56
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(1-ethylpyrazol-4-yl)amino]-2-fluoro-3-pyridinyl]methanone?
The IUPAC name of (4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(1-ethylpyrazol-4-yl)amino]-2-fluoro-3-pyridinyl]methanone (CID 54588940) is (4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(1-ethylpyrazol-4-yl)amino]-2-fluoro-3-pyridinyl]methanone.
What is the SMILES notation for (4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(1-ethylpyrazol-4-yl)amino]-2-fluoro-3-pyridinyl]methanone?
The canonical SMILES for (4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(1-ethylpyrazol-4-yl)amino]-2-fluoro-3-pyridinyl]methanone is CCn1cc(Nc2ccc(C(=O)c3c[nH]c4ncnc(C5CC5)c34)c(F)n2)cn1.
What is the InChIKey of (4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(1-ethylpyrazol-4-yl)amino]-2-fluoro-3-pyridinyl]methanone?
The InChIKey is OLGGMDAROCVSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O/c1-2-28-9-12(7-25-28)26-15-6-5-13(19(21)27-15)18(29)14-8-22-20-16(14)17(11-3-4-11)23-10-24-20/h5-11H,2-4H2,1H3,(H,26,27)(H,22,23,24).
What are the key properties of (4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(1-ethylpyrazol-4-yl)amino]-2-fluoro-3-pyridinyl]methanone?
(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(1-ethylpyrazol-4-yl)amino]-2-fluoro-3-pyridinyl]methanone has a molecular weight of 391.41 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[(1-ethylpyrazol-4-yl)amino]-2-fluoro-3-pyridinyl]methanone is sourced from PubChem (CID 54588940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).