4-amino-5-cyclopropyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C20H19F3N8O2 — CID 89438381

IUPAC4-amino-5-cyclopropyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESNC(=O)C1(C2CC2)C(=O)Nc2nc(-c3nn(CCCC(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C20H19F3N8O2/c21-19(22,23)6-2-8-31-16-10(3-1-7-26-16)12(30-31)15-27-13(24)11-14(28-15)29-18(33)20(11,17(25)32)9-4-5-9/h1,3,7,9H,2,4-6,8H2,(H2,25,32)(H3,24,27,28,29,33)
InChIKeyJTCYFYDCOLHJKV-UHFFFAOYSA-N
MW460.42 g/mol
LogP1.90
Rot. Bonds6

About 4-amino-5-cyclopropyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-5-cyclopropyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 89438381) has the molecular formula C20H19F3N8O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 4-amino-5-cyclopropyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-5-cyclopropyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID89438381
Molecular FormulaC20H19F3N8O2
Molecular Weight460.42 g/mol
Exact Mass460.16
IUPAC Name4-amino-5-cyclopropyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESNC(=O)C1(C2CC2)C(=O)Nc2nc(-c3nn(CCCC(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C20H19F3N8O2/c21-19(22,23)6-2-8-31-16-10(3-1-7-26-16)12(30-31)15-27-13(24)11-14(28-15)29-18(33)20(11,17(25)32)9-4-5-9/h1,3,7,9H,2,4-6,8H2,(H2,25,32)(H3,24,27,28,29,33)
InChIKeyJTCYFYDCOLHJKV-UHFFFAOYSA-N
XLogP1.90
TPSA154.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyclopropyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-5-cyclopropyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 89438381) is 4-amino-5-cyclopropyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-5-cyclopropyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-5-cyclopropyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is NC(=O)C1(C2CC2)C(=O)Nc2nc(-c3nn(CCCC(F)(F)F)c4ncccc34)nc(N)c21.
What is the InChIKey of 4-amino-5-cyclopropyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is JTCYFYDCOLHJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O2/c21-19(22,23)6-2-8-31-16-10(3-1-7-26-16)12(30-31)15-27-13(24)11-14(28-15)29-18(33)20(11,17(25)32)9-4-5-9/h1,3,7,9H,2,4-6,8H2,(H2,25,32)(H3,24,27,28,29,33).
What are the key properties of 4-amino-5-cyclopropyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-5-cyclopropyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 460.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyclopropyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 89438381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).