methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]benzoate

C19H17F2N5O2 — CID 156781699

IUPACmethyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C(F)F)cc1
InChIInChI=1S/C19H17F2N5O2/c1-28-18(27)12-4-2-11(3-5-12)16-15(17(20)21)9-22-19(25-16)24-13-8-23-26(10-13)14-6-7-14/h2-5,8-10,14,17H,6-7H2,1H3,(H,22,24,25)
InChIKeyAFXZJPVTGZGBSA-UHFFFAOYSA-N
MW385.37 g/mol
LogP4.14
Rot. Bonds6

About methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]benzoate

methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]benzoate (PubChem CID 156781699) has the molecular formula C19H17F2N5O2 and a molecular weight of 385.37 g/mol. Its IUPAC name is methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]benzoate
PubChem CID156781699
Molecular FormulaC19H17F2N5O2
Molecular Weight385.37 g/mol
Exact Mass385.14
IUPAC Namemethyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C(F)F)cc1
InChIInChI=1S/C19H17F2N5O2/c1-28-18(27)12-4-2-11(3-5-12)16-15(17(20)21)9-22-19(25-16)24-13-8-23-26(10-13)14-6-7-14/h2-5,8-10,14,17H,6-7H2,1H3,(H,22,24,25)
InChIKeyAFXZJPVTGZGBSA-UHFFFAOYSA-N
XLogP4.14
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]benzoate (CID 156781699) is methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]benzoate is COC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C(F)F)cc1.
What is the InChIKey of methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]benzoate?
The InChIKey is AFXZJPVTGZGBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O2/c1-28-18(27)12-4-2-11(3-5-12)16-15(17(20)21)9-22-19(25-16)24-13-8-23-26(10-13)14-6-7-14/h2-5,8-10,14,17H,6-7H2,1H3,(H,22,24,25).
What are the key properties of methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]benzoate?
methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]benzoate has a molecular weight of 385.37 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]benzoate is sourced from PubChem (CID 156781699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).