N-[2-(azetidine-1-carbonyl)-5-fluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C22H20FN7O2 — CID 58548219

IUPACN-[2-(azetidine-1-carbonyl)-5-fluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESO=C(Nc1cc(F)ccc1C(=O)N1CCC1)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C22H20FN7O2/c23-14-4-5-16(22(32)30-6-1-7-30)17(8-14)29-21(31)19-20(27-15-9-24-12-25-10-15)26-11-18(28-19)13-2-3-13/h4-5,8-13H,1-3,6-7H2,(H,26,27)(H,29,31)
InChIKeyYLSGPWDDLCVBAL-UHFFFAOYSA-N
MW433.45 g/mol
LogP3.12
Rot. Bonds6

About N-[2-(azetidine-1-carbonyl)-5-fluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

N-[2-(azetidine-1-carbonyl)-5-fluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 58548219) has the molecular formula C22H20FN7O2 and a molecular weight of 433.45 g/mol. Its IUPAC name is N-[2-(azetidine-1-carbonyl)-5-fluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(azetidine-1-carbonyl)-5-fluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID58548219
Molecular FormulaC22H20FN7O2
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC NameN-[2-(azetidine-1-carbonyl)-5-fluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESO=C(Nc1cc(F)ccc1C(=O)N1CCC1)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C22H20FN7O2/c23-14-4-5-16(22(32)30-6-1-7-30)17(8-14)29-21(31)19-20(27-15-9-24-12-25-10-15)26-11-18(28-19)13-2-3-13/h4-5,8-13H,1-3,6-7H2,(H,26,27)(H,29,31)
InChIKeyYLSGPWDDLCVBAL-UHFFFAOYSA-N
XLogP3.12
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azetidine-1-carbonyl)-5-fluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of N-[2-(azetidine-1-carbonyl)-5-fluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 58548219) is N-[2-(azetidine-1-carbonyl)-5-fluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-(azetidine-1-carbonyl)-5-fluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for N-[2-(azetidine-1-carbonyl)-5-fluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is O=C(Nc1cc(F)ccc1C(=O)N1CCC1)c1nc(C2CC2)cnc1Nc1cncnc1.
What is the InChIKey of N-[2-(azetidine-1-carbonyl)-5-fluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is YLSGPWDDLCVBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O2/c23-14-4-5-16(22(32)30-6-1-7-30)17(8-14)29-21(31)19-20(27-15-9-24-12-25-10-15)26-11-18(28-19)13-2-3-13/h4-5,8-13H,1-3,6-7H2,(H,26,27)(H,29,31).
What are the key properties of N-[2-(azetidine-1-carbonyl)-5-fluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
N-[2-(azetidine-1-carbonyl)-5-fluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 433.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azetidine-1-carbonyl)-5-fluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 58548219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).