2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid

C24H23FN10O3 — CID 155195782

IUPAC2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid
SMILESCc1cc(Nc2cc(C(=O)O)nc(N3CC4CCC(C3)N4C(=O)c3ccc(-n4cc(F)cn4)nc3)n2)n[nH]1
InChIInChI=1S/C24H23FN10O3/c1-13-6-20(32-31-13)29-19-7-18(23(37)38)28-24(30-19)33-11-16-3-4-17(12-33)35(16)22(36)14-2-5-21(26-8-14)34-10-15(25)9-27-34/h2,5-10,16-17H,3-4,11-12H2,1H3,(H,37,38)(H2,28,29,30,31,32)
InChIKeyCXWCFAFQTKCPIP-UHFFFAOYSA-N
MW518.51 g/mol
LogP2.16
Rot. Bonds6

About 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid

2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid (PubChem CID 155195782) has the molecular formula C24H23FN10O3 and a molecular weight of 518.51 g/mol. Its IUPAC name is 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid
PubChem CID155195782
Molecular FormulaC24H23FN10O3
Molecular Weight518.51 g/mol
Exact Mass518.19
IUPAC Name2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid
SMILESCc1cc(Nc2cc(C(=O)O)nc(N3CC4CCC(C3)N4C(=O)c3ccc(-n4cc(F)cn4)nc3)n2)n[nH]1
InChIInChI=1S/C24H23FN10O3/c1-13-6-20(32-31-13)29-19-7-18(23(37)38)28-24(30-19)33-11-16-3-4-17(12-33)35(16)22(36)14-2-5-21(26-8-14)34-10-15(25)9-27-34/h2,5-10,16-17H,3-4,11-12H2,1H3,(H,37,38)(H2,28,29,30,31,32)
InChIKeyCXWCFAFQTKCPIP-UHFFFAOYSA-N
XLogP2.16
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid (CID 155195782) is 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid is Cc1cc(Nc2cc(C(=O)O)nc(N3CC4CCC(C3)N4C(=O)c3ccc(-n4cc(F)cn4)nc3)n2)n[nH]1.
What is the InChIKey of 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid?
The InChIKey is CXWCFAFQTKCPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN10O3/c1-13-6-20(32-31-13)29-19-7-18(23(37)38)28-24(30-19)33-11-16-3-4-17(12-33)35(16)22(36)14-2-5-21(26-8-14)34-10-15(25)9-27-34/h2,5-10,16-17H,3-4,11-12H2,1H3,(H,37,38)(H2,28,29,30,31,32).
What are the key properties of 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid?
2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid has a molecular weight of 518.51 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 155195782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).