4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid

C18H16FN5O2 — CID 147007635

IUPAC4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid
SMILESCc1cnc(Nc2cnn(C3CC3)c2)nc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C18H16FN5O2/c1-10-7-20-18(22-12-8-21-24(9-12)13-3-4-13)23-16(10)11-2-5-14(17(25)26)15(19)6-11/h2,5-9,13H,3-4H2,1H3,(H,25,26)(H,20,22,23)
InChIKeyATGOCBFHEMBPCN-UHFFFAOYSA-N
MW353.36 g/mol
LogP3.56
Rot. Bonds5

About 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid

4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid (PubChem CID 147007635) has the molecular formula C18H16FN5O2 and a molecular weight of 353.36 g/mol. Its IUPAC name is 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid
PubChem CID147007635
Molecular FormulaC18H16FN5O2
Molecular Weight353.36 g/mol
Exact Mass353.13
IUPAC Name4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid
SMILESCc1cnc(Nc2cnn(C3CC3)c2)nc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C18H16FN5O2/c1-10-7-20-18(22-12-8-21-24(9-12)13-3-4-13)23-16(10)11-2-5-14(17(25)26)15(19)6-11/h2,5-9,13H,3-4H2,1H3,(H,25,26)(H,20,22,23)
InChIKeyATGOCBFHEMBPCN-UHFFFAOYSA-N
XLogP3.56
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid (CID 147007635) is 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid is Cc1cnc(Nc2cnn(C3CC3)c2)nc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid?
The InChIKey is ATGOCBFHEMBPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2/c1-10-7-20-18(22-12-8-21-24(9-12)13-3-4-13)23-16(10)11-2-5-14(17(25)26)15(19)6-11/h2,5-9,13H,3-4H2,1H3,(H,25,26)(H,20,22,23).
What are the key properties of 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid?
4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid has a molecular weight of 353.36 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 147007635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).