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

C19H16F3N5O2 — CID 151385020

IUPACmethyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C(F)F)cc1F
InChIInChI=1S/C19H16F3N5O2/c1-29-18(28)13-5-2-10(6-15(13)20)16-14(17(21)22)8-23-19(26-16)25-11-7-24-27(9-11)12-3-4-12/h2,5-9,12,17H,3-4H2,1H3,(H,23,25,26)
InChIKeyOTFLPNUUFNAEOR-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.28
Rot. Bonds6

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

methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoate (PubChem CID 151385020) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoate
PubChem CID151385020
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Namemethyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C(F)F)cc1F
InChIInChI=1S/C19H16F3N5O2/c1-29-18(28)13-5-2-10(6-15(13)20)16-14(17(21)22)8-23-19(26-16)25-11-7-24-27(9-11)12-3-4-12/h2,5-9,12,17H,3-4H2,1H3,(H,23,25,26)
InChIKeyOTFLPNUUFNAEOR-UHFFFAOYSA-N
XLogP4.28
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoate with MolForge

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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]-2-fluorobenzoate?
The IUPAC name of methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoate (CID 151385020) is methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C(F)F)cc1F.
What is the InChIKey of methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoate?
The InChIKey is OTFLPNUUFNAEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c1-29-18(28)13-5-2-10(6-15(13)20)16-14(17(21)22)8-23-19(26-16)25-11-7-24-27(9-11)12-3-4-12/h2,5-9,12,17H,3-4H2,1H3,(H,23,25,26).
What are the key properties of methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoate?
methyl 4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-(difluoromethyl)pyrimidin-4-yl]-2-fluorobenzoate has a molecular weight of 403.36 g/mol, XLogP of 4.28, 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]-2-fluorobenzoate is sourced from PubChem (CID 151385020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).