[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-(4-fluorobut-1-en-2-ylcarbamoyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate

C21H20F3N7O3 — CID 167268387

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-(4-fluorobut-1-en-2-ylcarbamoyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate
SMILESC=C(CCF)NC(=O)c1cnc(-c2cnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2F)nc1
InChIInChI=1S/C21H20F3N7O3/c1-11(4-5-22)29-20(32)13-7-26-18(27-8-13)16-10-28-31(3)19(16)30-21(33)34-12(2)15-6-14(23)9-25-17(15)24/h6-10,12H,1,4-5H2,2-3H3,(H,29,32)(H,30,33)/t12-/m1/s1
InChIKeyMAOBHDYDHVUYOY-GFCCVEGCSA-N
MW475.43 g/mol
LogP3.46
Rot. Bonds8

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-(4-fluorobut-1-en-2-ylcarbamoyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-(4-fluorobut-1-en-2-ylcarbamoyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate (PubChem CID 167268387) has the molecular formula C21H20F3N7O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-(4-fluorobut-1-en-2-ylcarbamoyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-(4-fluorobut-1-en-2-ylcarbamoyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate
PubChem CID167268387
Molecular FormulaC21H20F3N7O3
Molecular Weight475.43 g/mol
Exact Mass475.16
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-(4-fluorobut-1-en-2-ylcarbamoyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate
SMILESC=C(CCF)NC(=O)c1cnc(-c2cnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2F)nc1
InChIInChI=1S/C21H20F3N7O3/c1-11(4-5-22)29-20(32)13-7-26-18(27-8-13)16-10-28-31(3)19(16)30-21(33)34-12(2)15-6-14(23)9-25-17(15)24/h6-10,12H,1,4-5H2,2-3H3,(H,29,32)(H,30,33)/t12-/m1/s1
InChIKeyMAOBHDYDHVUYOY-GFCCVEGCSA-N
XLogP3.46
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-(4-fluorobut-1-en-2-ylcarbamoyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-(4-fluorobut-1-en-2-ylcarbamoyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate (CID 167268387) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-(4-fluorobut-1-en-2-ylcarbamoyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-(4-fluorobut-1-en-2-ylcarbamoyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-(4-fluorobut-1-en-2-ylcarbamoyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate is C=C(CCF)NC(=O)c1cnc(-c2cnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2F)nc1.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-(4-fluorobut-1-en-2-ylcarbamoyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate?
The InChIKey is MAOBHDYDHVUYOY-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20F3N7O3/c1-11(4-5-22)29-20(32)13-7-26-18(27-8-13)16-10-28-31(3)19(16)30-21(33)34-12(2)15-6-14(23)9-25-17(15)24/h6-10,12H,1,4-5H2,2-3H3,(H,29,32)(H,30,33)/t12-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-(4-fluorobut-1-en-2-ylcarbamoyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-(4-fluorobut-1-en-2-ylcarbamoyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate has a molecular weight of 475.43 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-(4-fluorobut-1-en-2-ylcarbamoyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate is sourced from PubChem (CID 167268387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).