3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoic acid

C19H16ClF2N5O2 — CID 166101415

IUPAC3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoic acid
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2cc(C(=O)O)ccc2C2CC2)n1
InChIInChI=1S/C19H16ClF2N5O2/c20-15-7-14(24-19(23)25-15)16-12(8-27(26-16)18(21)22)6-11-5-10(17(28)29)3-4-13(11)9-1-2-9/h3-5,7-9,18H,1-2,6H2,(H,28,29)(H2,23,24,25)
InChIKeyOJXFXTXPFXHNSR-UHFFFAOYSA-N
MW419.82 g/mol
LogP4.14
Rot. Bonds6

About 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoic acid

3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoic acid (PubChem CID 166101415) has the molecular formula C19H16ClF2N5O2 and a molecular weight of 419.82 g/mol. Its IUPAC name is 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoic acid
PubChem CID166101415
Molecular FormulaC19H16ClF2N5O2
Molecular Weight419.82 g/mol
Exact Mass419.10
IUPAC Name3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoic acid
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2cc(C(=O)O)ccc2C2CC2)n1
InChIInChI=1S/C19H16ClF2N5O2/c20-15-7-14(24-19(23)25-15)16-12(8-27(26-16)18(21)22)6-11-5-10(17(28)29)3-4-13(11)9-1-2-9/h3-5,7-9,18H,1-2,6H2,(H,28,29)(H2,23,24,25)
InChIKeyOJXFXTXPFXHNSR-UHFFFAOYSA-N
XLogP4.14
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoic acid (CID 166101415) is 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoic acid is Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2cc(C(=O)O)ccc2C2CC2)n1.
What is the InChIKey of 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoic acid?
The InChIKey is OJXFXTXPFXHNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N5O2/c20-15-7-14(24-19(23)25-15)16-12(8-27(26-16)18(21)22)6-11-5-10(17(28)29)3-4-13(11)9-1-2-9/h3-5,7-9,18H,1-2,6H2,(H,28,29)(H2,23,24,25).
What are the key properties of 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoic acid?
3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoic acid has a molecular weight of 419.82 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 166101415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).