N-[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

C18H18FN5O3 — CID 134438521

IUPACN-[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCOc1c(F)cccc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C18H18FN5O3/c1-24-18(26)14-12(20-11-5-3-4-10(19)15(11)27-2)8-13(21-16(14)23-24)22-17(25)9-6-7-9/h3-5,8-9H,6-7H2,1-2H3,(H3,20,21,22,23,25)
InChIKeyOJVCUZRCRBQPSK-UHFFFAOYSA-N
MW371.37 g/mol
LogP2.50
Rot. Bonds5

About N-[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 134438521) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is N-[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID134438521
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC NameN-[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCOc1c(F)cccc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C18H18FN5O3/c1-24-18(26)14-12(20-11-5-3-4-10(19)15(11)27-2)8-13(21-16(14)23-24)22-17(25)9-6-7-9/h3-5,8-9H,6-7H2,1-2H3,(H3,20,21,22,23,25)
InChIKeyOJVCUZRCRBQPSK-UHFFFAOYSA-N
XLogP2.50
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (CID 134438521) is N-[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is COc1c(F)cccc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12.
What is the InChIKey of N-[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is OJVCUZRCRBQPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3/c1-24-18(26)14-12(20-11-5-3-4-10(19)15(11)27-2)8-13(21-16(14)23-24)22-17(25)9-6-7-9/h3-5,8-9H,6-7H2,1-2H3,(H3,20,21,22,23,25).
What are the key properties of N-[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 371.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134438521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).