4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid

C24H24F2N6O3 — CID 150461761

IUPAC4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4(F)F)CC3)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H24F2N6O3/c1-14-11-27-23(30-20(14)15-2-4-16(5-3-15)22(34)35)29-17-12-28-32(13-17)18-6-8-31(9-7-18)21(33)19-10-24(19,25)26/h2-5,11-13,18-19H,6-10H2,1H3,(H,34,35)(H,27,29,30)
InChIKeyHPXSFBPELIHEKU-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.91
Rot. Bonds6

About 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid

4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid (PubChem CID 150461761) has the molecular formula C24H24F2N6O3 and a molecular weight of 482.49 g/mol. Its IUPAC name is 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
PubChem CID150461761
Molecular FormulaC24H24F2N6O3
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Name4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4(F)F)CC3)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H24F2N6O3/c1-14-11-27-23(30-20(14)15-2-4-16(5-3-15)22(34)35)29-17-12-28-32(13-17)18-6-8-31(9-7-18)21(33)19-10-24(19,25)26/h2-5,11-13,18-19H,6-10H2,1H3,(H,34,35)(H,27,29,30)
InChIKeyHPXSFBPELIHEKU-UHFFFAOYSA-N
XLogP3.91
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid (CID 150461761) is 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid is Cc1cnc(Nc2cnn(C3CCN(C(=O)C4CC4(F)F)CC3)c2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
The InChIKey is HPXSFBPELIHEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O3/c1-14-11-27-23(30-20(14)15-2-4-16(5-3-15)22(34)35)29-17-12-28-32(13-17)18-6-8-31(9-7-18)21(33)19-10-24(19,25)26/h2-5,11-13,18-19H,6-10H2,1H3,(H,34,35)(H,27,29,30).
What are the key properties of 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid has a molecular weight of 482.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 150461761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).